Mrv1652309272007362D          

 11 10  0  0  0  0            999 V2000
    5.3735   -8.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -8.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023   -8.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -7.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169   -8.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -8.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -6.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -7.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -6.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -7.3308    0.0000 C   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
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014945

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

> <INCHI_KEY>
GLZPCOQZEFWAFX-YFHOEESVSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.29002922323904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.5023832959999996

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330024218725743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067293595

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.1821

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nerol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014945

> <GENERIC_NAME>
Nerol

$$$$