6490
  -OEChem-11232513112D

 39 38  0     1  0  0  0  0  0999 V2000
    7.1962    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
207

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADxSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEAIAAAACQAAFAAAAAACAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-2,2,4-trimethyl-pentyl) 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid (3-hydroxy-2,2,4-trimethylpentyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,2,4-trimethyl-3-oxidanyl-pentyl) 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid (3-hydroxy-2,2,4-trimethyl-pentyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
DAFHKNAQFPVRKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
216.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
216.32

> <PUBCHEM_SMILES>
CC(C)C(C(C)(C)COC(=O)C(C)C)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)C(C(C)(C)COC(=O)C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3

$$$$
