Mrv0541 05061304572D          

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M  END
> <DATABASE_ID>
CHEM023612

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(31)29(2)3/h29H,4-28H2,1-3H3

> <INCHI_KEY>
HWDHIBLILCSTPN-UHFFFAOYSA-N

> <FORMULA>
C30H60O

> <MOLECULAR_WEIGHT>
436.7968

> <EXACT_MASS>
436.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
62.97363419790469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylnonacosan-3-one

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
12.719985740666663

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.400941419188104

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
140.4471

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylnonacosan-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Methyl-3-nonacosanone

> <CAS>
117596-98-2

$$$$