methyl (12R)-12-(acetyloxy)octadec-9-enoate

• ChemBase ID: 109757
• Molecular Formular: C21H38O4
• Molecular Mass: 354.52402
• Monoisotopic Mass: 354.2770097
• SMILES: CCCCCC[C@H](C/C=C/CCCCCCCC(=O)OC)OC(=O)C
• Canonical SMILES: CCCCCC[C@@H](OC(=O)C)C/C=C/CCCCCCCC(=O)OC
• InChI: InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/t20-/m1/s1
• InChIKey: CMOYPQWMTBSLJK-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (12R)-12-(acetyloxy)octadec-9-enoate
• IUPAC Traditional name: methyl (12R)-12-(acetyloxy)octadec-9-enoate
• Synonyms: METHYL ACETYLRICINOLEATE

Database IDs

• CAS Number: 140-03-4
• PubChem SID: 162095353
• PubChem CID: 27396493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9840994
• LogD (pH = 7.4): 5.9840994
• Log P: 5.9840994
• Molar Refractivity: 102.9923 cm^3
• Polarizability: 40.693462 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212466

MP Biomedicals Rare Chemical collection