(5R)-3-methyl-5-propylcyclohex-2-en-1-one

• ChemBase ID: 119046
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1=C(C[C@H](CC1=O)CCC)C
• Canonical SMILES: CCC[C@@H]1CC(=CC(=O)C1)C
• InChI: InChI=1S/C10H16O/c1-3-4-9-5-8(2)6-10(11)7-9/h6,9H,3-5,7H2,1-2H3/t9-/m1/s1
• InChIKey: URQMEZRQHLCJKR-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-3-methyl-5-propylcyclohex-2-en-1-one
• IUPAC Traditional name: (5R)-3-methyl-5-propylcyclohex-2-en-1-one
• Synonyms: (R)-3-methyl-5-propylcyclohex-2-enone

Database IDs

• PubChem SID: 162107267
• PubChem CID: 7060928

CALCULATED PROPERTIES

• Acid pKa: 19.495623
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9055355
• LogD (pH = 7.4): 2.9055355
• Log P: 2.9055355
• Molar Refractivity: 47.3733 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds