Mrv1652305261923552D          

 12 11  0  0  0  0            999 V2000
    0.7009   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002918

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3

> <INCHI_KEY>
XMUJIPOFTAHSOK-UHFFFAOYSA-N

> <FORMULA>
C11H24O

> <MOLECULAR_WEIGHT>
172.3077

> <EXACT_MASS>
172.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.47600287123472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-2-ol

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.8893089606666673

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.683061087845683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290801762976

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.159699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-undecanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002918

> <GENERIC_NAME>
2-Undecanol

$$$$