(3E,8E)-2,9,13-trimethyltetradeca-3,8,12-trien-5-one

• ChemBase ID: 183661
• Molecular Formular: C17H28O
• Molecular Mass: 248.40362
• Monoisotopic Mass: 248.21401552
• SMILES: C(=C\C(C)C)/C(=O)CC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CCC(=O)/C=C/C(C)C)/CCC=C(C)C
• InChI: InChI=1S/C17H28O/c1-14(2)8-6-9-16(5)10-7-11-17(18)13-12-15(3)4/h8,10,12-13,15H,6-7,9,11H2,1-5H3/b13-12+,16-10+
• InChIKey: VWZUNTDYSCRWEC-XTQLBDSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,8E)-2,9,13-trimethyltetradeca-3,8,12-trien-5-one
• IUPAC Traditional name: (3E,8E)-2,9,13-trimethyltetradeca-3,8,12-trien-5-one

Database IDs

• PubChem SID: 164239571
• PubChem CID: 1770980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5561914
• LogD (pH = 7.4): 5.5561914
• Log P: 5.5561914
• Molar Refractivity: 83.2967 cm^3
• Polarizability: 31.458178 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds