1-[2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]propan-1-one

• ChemBase ID: 119573
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: C1(CC(CC=C1C)C(C)C)C(=O)CC
• Canonical SMILES: CCC(=O)C1CC(CC=C1C)C(C)C
• InChI: InChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3
• InChIKey: DZSVIVLGBJKQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]propan-1-one
• IUPAC Traditional name: 2-propionyl-6-menthene
• Synonyms: 1-(5-isopropyl-2-methylcyclohex-2-en-1-yl)propan-1-one

Database IDs

• PubChem SID: 162107672
• PubChem CID: 35785

CALCULATED PROPERTIES

• Acid pKa: 17.50148
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8203642
• LogD (pH = 7.4): 3.8203642
• Log P: 3.8203642
• Molar Refractivity: 61.1207 cm^3
• Polarizability: 23.797077 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds

DETAILS

InterBioScreen - BB_NC-1393

Isomers (1:1)