4,4-dipropylcyclohexan-1-one

• ChemBase ID: 80299
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: O=C1CCC(CC1)(CCC)CCC
• Canonical SMILES: CCCC1(CCC)CCC(=O)CC1
• InChI: InChI=1S/C12H22O/c1-3-7-12(8-4-2)9-5-11(13)6-10-12/h3-10H2,1-2H3
• InChIKey: RPZMJERYWZOQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dipropylcyclohexan-1-one
• IUPAC Traditional name: 4,4-dipropylcyclohexan-1-one
• Synonyms: 4,4-Dipropylcyclohexan-1-one

Database IDs

• MDL Number: MFCD00269982
• PubChem SID: 162067419
• PubChem CID: 2775995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8535352
• LogD (pH = 7.4): 3.8535352
• Log P: 3.8535352
• Molar Refractivity: 55.6751 cm^3
• Polarizability: 22.187208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true