20343347
  -OEChem-05082404172D

 36 36  0     1  0  0  0  0  0999 V2000
    5.4641    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 36  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20343347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-isopropylphenyl)-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-(3-propan-2-ylphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-(3-propan-2-ylphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-(3-propan-2-ylphenyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-(3-propan-2-ylphenyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-m-cumenyl-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-9(2)11-6-5-7-12(8-11)13(10(3)4)14(15)16/h5-10,13H,1-4H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
HOOWCYWEENBVND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
220.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
220.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC(=CC=C1)C(C(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC(=CC=C1)C(C(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  14  8
13  14  8
3  12  3
5  11  8
5  8  8
6  13  8
6  8  8

$$$$