Mrv0541 02241209582D          

 12 12  0  0  0  0            999 V2000
   -1.0672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006704

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

> <INCHI_KEY>
RLFLIPVJQTWXKR-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.91081792017996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenylbutanal

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.8845014613333326

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.709625995554255

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014522808422033

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.21670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-phenylbutanal

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHYL-4-PHENYLBUTYRALDEHYDE

> <CAS>
40654-82-8

> <SYNONYMS>
(±)-2-Methyl-4-phenylbutanal

$$$$