cyclohexyl 12-hydroxyoctadec-9-enoate

• ChemBase ID: 110237
• Molecular Formular: C24H44O3
• Molecular Mass: 380.60436
• Monoisotopic Mass: 380.32904527
• SMILES: CCCCCCC(O)C/C=C/CCCCCCCC(=O)OC1CCCCC1
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)OC1CCCCC1)O
• InChI: InChI=1S/C24H44O3/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-16-21-24(26)27-23-19-14-11-15-20-23/h9,13,22-23,25H,2-8,10-12,14-21H2,1H3
• InChIKey: UCQUKKSWBLJRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: cyclohexyl 12-hydroxyoctadec-9-enoate
• Synonyms: CYCLOHEXYL RICINOLEATE

Database IDs

• PubChem SID: 162106347
• PubChem CID: 20514413

CALCULATED PROPERTIES

• Acid pKa: 18.401257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.3422446
• LogD (pH = 7.4): 7.3422446
• Log P: 7.3422446
• Molar Refractivity: 114.854996 cm^3
• Polarizability: 45.357376 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214208

MP Biomedicals Rare Chemical collection