70551838
  -OEChem-05072405322D

 35 35  0     0  0  0  0  0  0999 V2000
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70551838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
286

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADgSAmAIyCIAABACIAqDSCAACAAAgAAAIiAEAAIgIIDKAFRCAIAAkwAEIiAeIyOCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(4-acetonylphenyl)-2-methyl-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-[4-(2-oxopropyl)phenyl]propanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-methyl-2-[4-(2-oxopropyl)phenyl]propanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-methyl-2-[4-(2-oxopropyl)phenyl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-methyl-2-[4-(2-oxidanylidenepropyl)phenyl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-acetonylphenyl)-2-methyl-propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O3/c1-10(15)9-11-5-7-12(8-6-11)14(2,3)13(16)17-4/h5-8H,9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHCIMKCNXKHGAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
234.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC1=CC=C(C=C1)C(C)(C)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC1=CC=C(C=C1)C(C)(C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  13  8
11  12  8
11  13  8
5  10  8
5  9  8
9  12  8

$$$$