ethyl 16-methylheptadeca-9,12-dienoate

• ChemBase ID: 108828
• Molecular Formular: C20H36O2
• Molecular Mass: 308.49864
• Monoisotopic Mass: 308.27153039
• SMILES: CCOC(=O)CCCCCCC/C=C/C/C=C/CCC(C)C
• Canonical SMILES: CCOC(=O)CCCCCCC/C=C/C/C=C/CCC(C)C
• InChI: InChI=1S/C20H36O2/c1-4-22-20(21)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19(2)3/h5,7,11,13,19H,4,6,8-10,12,14-18H2,1-3H3
• InChIKey: MJHOZIICWSFXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 16-methylheptadeca-9,12-dienoate
• IUPAC Traditional name: ethyl 16-methylheptadeca-9,12-dienoate
• Synonyms: ETHYL ISOLINOLEATE

Database IDs

• PubChem SID: 162106196
• PubChem CID: 28766048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.7670293
• LogD (pH = 7.4): 6.7670293
• Log P: 6.7670293
• Molar Refractivity: 97.9841 cm^3
• Polarizability: 37.882084 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208888

MP Biomedicals Rare Chemical collection