3-phenylcycloheptan-1-one

• ChemBase ID: 243818
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C1(CC(=O)CCCC1)c1ccccc1
• Canonical SMILES: O=C1CCCCC(C1)c1ccccc1
• InChI: InChI=1S/C13H16O/c14-13-9-5-4-8-12(10-13)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
• InChIKey: JLDCLDZGNYDRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylcycloheptan-1-one
• IUPAC Traditional name: 3-phenylcycloheptan-1-one
• Synonyms: 3-phenylcycloheptan-1-one

Database IDs

• MDL Number: MFCD16659524
• PubChem SID: 164299728
• PubChem CID: 11298416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.353586
• LogD (pH = 7.4): 3.353586
• Log P: 3.353586
• Molar Refractivity: 57.492 cm^3
• Polarizability: 22.58483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.982

Product Information

• Purity: 95%