2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2,4-dichlorobenzoate

• ChemBase ID: 106150
• Molecular Formular: C34H48Cl2O2
• Molecular Mass: 559.64972
• Monoisotopic Mass: 558.30313614
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)c1ccc(Cl)cc1Cl
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)c1ccc(cc1Cl)Cl)C)C
• InChI: InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3
• InChIKey: NZZFKZMKJPWVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2,4-dichlorobenzoate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2,4-dichlorobenzoate
• Synonyms: CHOLESTERYL 2,4-DICLOROBENZOATE

Database IDs

• CAS Number: 32832-01-2
• PubChem SID: 162092906
• PubChem CID: 4229689

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.816278
• LogD (pH = 7.4): 10.816278
• Log P: 10.816278
• Molar Refractivity: 160.0481 cm^3
• Polarizability: 63.232124 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02199551

Cholesteric Liquid Crystals, white solid.