Mrv0541 05061305512D          

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M  END
> <DATABASE_ID>
CHEM025213

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H66O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32(34)30-31(33)28-26-8-6-4-2/h31-34H,3-30H2,1-2H3

> <INCHI_KEY>
PQOVJTQCPQRHKK-UHFFFAOYSA-N

> <FORMULA>
C32H66O2

> <MOLECULAR_WEIGHT>
482.8652

> <EXACT_MASS>
482.506281356

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82394097394315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontane-7,9-diol

> <ALOGPS_LOGP>
10.05

> <JCHEM_LOGP>
11.843692122666667

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.58002737258288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221345069334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832863263345

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
152.3296

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane-7,9-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
erythro-7,9-Dotriacontanediol

> <CAS>
193419-73-7

$$$$