1-cyclopentylheptan-1-one

• ChemBase ID: 119020
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: C(=O)(C1CCCC1)CCCCCC
• Canonical SMILES: CCCCCCC(=O)C1CCCC1
• InChI: InChI=1S/C12H22O/c1-2-3-4-5-10-12(13)11-8-6-7-9-11/h11H,2-10H2,1H3
• InChIKey: JHYJGIXJJRHYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentylheptan-1-one
• IUPAC Traditional name: 1-cyclopentylheptan-1-one
• Synonyms: 1-cyclopentylheptan-1-one

Database IDs

• PubChem SID: 162107769
• PubChem CID: 1738106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.254024
• LogD (pH = 7.4): 4.254024
• Log P: 4.254024
• Molar Refractivity: 55.8269 cm^3
• Polarizability: 22.187208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true