Mrv0541 02241215502D          

 12 11  0  0  0  0            999 V2000
    2.1447   -0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008408

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CCCC(C)(C)O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

> <INCHI_KEY>
WPFVBOQKRVRMJB-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.6870693086961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3,7-dimethyloctanal

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.6443407129999996

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53076846262631

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.13930560847412

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544409996339292

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.2835

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxycitronellal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008408

> <GENERIC_NAME>
7-Hydroxy-3,7-dimethyloctanal

$$$$