(3E)-5,5,8-trimethylnona-3,7-dien-2-one

• ChemBase ID: 183287
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C(=C\C(=O)C)/C(CC=C(C)C)(C)C
• Canonical SMILES: CC(=CCC(/C=C/C(=O)C)(C)C)C
• InChI: InChI=1S/C12H20O/c1-10(2)6-8-12(4,5)9-7-11(3)13/h6-7,9H,8H2,1-5H3/b9-7+
• InChIKey: DGGSFVWCYRBAHV-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5,5,8-trimethylnona-3,7-dien-2-one
• IUPAC Traditional name: (3E)-5,5,8-trimethylnona-3,7-dien-2-one

Database IDs

• PubChem SID: 164239197
• PubChem CID: 638777

CALCULATED PROPERTIES

• Acid pKa: 19.831633
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4959884
• LogD (pH = 7.4): 3.4959884
• Log P: 3.4959884
• Molar Refractivity: 59.3423 cm^3
• Polarizability: 22.456226 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds