Mrv0541 02241216352D          

 13 13  0  0  0  0            999 V2000
   -0.3321   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008397

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3

> <INCHI_KEY>
AEJRTNBCFUOSEM-UHFFFAOYSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.2707

> <EXACT_MASS>
178.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.63042400706782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-phenylpentan-3-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.158800006666666

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.05883492017248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.773065605916557

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
55.8109

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-phenylpentan-3-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008397

> <GENERIC_NAME>
3-Methyl-1-phenyl-3-pentanol

$$$$