Mrv0541 02241212232D          

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  -10.8282    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024099

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-31(32)29-27-25-23-21-19-14-12-10-8-6-4-2/h3-30H2,1-2H3

> <INCHI_KEY>
JOTGCHTYNHPCKS-UHFFFAOYSA-N

> <FORMULA>
C31H62O

> <MOLECULAR_WEIGHT>
450.8234

> <EXACT_MASS>
450.480066606

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
65.07436057954261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontan-14-one

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
13.066136792333332

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
145.0746

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontan-14-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hentriacontan-8-one

> <CAS>
77182-80-0

$$$$