6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one

• ChemBase ID: 119014
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: C(=C(C)C)CC(C(=O)C)CC=C(C)C
• Canonical SMILES: CC(=O)C(CC=C(C)C)CC=C(C)C
• InChI: InChI=1S/C13H22O/c1-10(2)6-8-13(12(5)14)9-7-11(3)4/h6-7,13H,8-9H2,1-5H3
• InChIKey: XQRBPMRCHFTCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one
• IUPAC Traditional name: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one
• Synonyms: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one

Database IDs

• PubChem SID: 162107768
• PubChem CID: 75984

CALCULATED PROPERTIES

• Acid pKa: 19.387344
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7800932
• LogD (pH = 7.4): 3.7800932
• Log P: 3.7800932
• Molar Refractivity: 63.7994 cm^3
• Polarizability: 24.302942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true