hexadeca-7,11-dien-1-yl acetate

• ChemBase ID: 150618
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: CCCC/C=C/CC/C=C/CCCCCCOC(=O)C
• Canonical SMILES: CCCC/C=C/CC/C=C/CCCCCCOC(=O)C
• InChI: InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3
• InChIKey: BXJHOKLLMOYSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadeca-7,11-dien-1-yl acetate
• IUPAC Traditional name: hexadeca-7,11-dien-1-yl acetate
• Synonyms: (Z,Z)-7,11-HDDA; cis-7,cis-11-Hexadecadien-1-yl acetate; 顺-7,顺-11-十六碳二烯-1-基乙酸酯

Database IDs

• CAS Number: 52207-99-5
• MDL Number: MFCD00009876
• PubChem SID: 162244779
• PubChem CID: 6520282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.857428
• LogD (pH = 7.4): 5.857428
• Log P: 5.857428
• Molar Refractivity: 88.7316 cm^3
• Polarizability: 34.190212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H32O2