methyl (11Z,14R)-14-hydroxyicos-11-enoate

• ChemBase ID: 132063
• Molecular Formular: C21H40O3
• Molecular Mass: 340.5405
• Monoisotopic Mass: 340.29774514
• SMILES: CCCCCC[C@H](C/C=C\CCCCCCCCCC(=O)OC)O
• Canonical SMILES: CCCCCC[C@H](C/C=C\CCCCCCCCCC(=O)OC)O
• InChI: InChI=1S/C21H40O3/c1-3-4-5-14-17-20(22)18-15-12-10-8-6-7-9-11-13-16-19-21(23)24-2/h12,15,20,22H,3-11,13-14,16-19H2,1-2H3/b15-12-/t20-/m1/s1
• InChIKey: NIOKVQPUJKYTOZ-NLBZTSMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (11Z,14R)-14-hydroxyicos-11-enoate
• IUPAC Traditional name: methyl (11Z,14R)-14-hydroxyicos-11-enoate
• Synonyms: (R)-(+)-14-Hydroxy-cis-11-eicosenoic acid methyl ester; Lesquerolic acid methyl ester

Database IDs

• CAS Number: 4102-96-9
• MDL Number: MFCD00214413
• PubChem SID: 24896333; 162226340
• PubChem CID: 11290773

CALCULATED PROPERTIES

• Acid pKa: 18.401257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4321113
• LogD (pH = 7.4): 6.4321113
• Log P: 6.4321113
• Molar Refractivity: 103.0428 cm^3
• Polarizability: 40.558056 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C