Mrv1652306031608552D          

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    0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM012308

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H76O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)44-37-41(3,4)38-45-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3

> <INCHI_KEY>
AMZKGJLFYCZDMJ-UHFFFAOYSA-N

> <FORMULA>
C41H76O4

> <MOLECULAR_WEIGHT>
633.055

> <EXACT_MASS>
632.574360927

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.38138873687396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyl-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
14.719494952

> <ALOGPS_LOGS>
-7.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.733046983761301

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
195.99830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Octadecenoic acid (9Z)-, 2,2-dimethyl-1,3-propanediyl ester

> <CAS>
42222-50-4

> <SYNONYMS>
2,2-dimethyl-1,3-propanediyl dioleate

$$$$