(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one

• ChemBase ID: 119856
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1(=O)C[C@@H](C(=C)C)CC[C@@H]1C
• Canonical SMILES: CC(=C)[C@H]1CC[C@@H](C(=O)C1)C
• InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
• InChIKey: AZOCECCLWFDTAP-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one
• IUPAC Traditional name: (-)-dihydrocarvone
• Synonyms: (2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone

Database IDs

• PubChem SID: 162108096
• PubChem CID: 443183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7021415
• LogD (pH = 7.4): 2.7021415
• Log P: 2.7021415
• Molar Refractivity: 46.2976 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:1)
• Classification: Genuine Natural Compounds