Mrv1572004251602262D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020995

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3

> <INCHI_KEY>
SDQFDHOLCGWZPU-UHFFFAOYSA-N

> <FORMULA>
C14H20O

> <MOLECULAR_WEIGHT>
204.313

> <EXACT_MASS>
204.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.683456126665238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-tert-butylphenyl)-2-methylpropanal

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.984989067

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.038258854043615

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021715808892605

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
64.28160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lilial

> <JCHEM_VEBER_RULE>
1

> <NAME>
Butylphenyl methylpropional

> <SYNONYMS>
3-(4-tert-butylphenyl)-2-methylpropanal

$$$$