(2E)-2-heptylidenecyclohexan-1-one

• ChemBase ID: 121764
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: C\1(=C\CCCCCC)/C(=O)CCCC1
• Canonical SMILES: CCCCCC/C=C/1\CCCCC1=O
• InChI: InChI=1S/C13H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h9H,2-8,10-11H2,1H3/b12-9+
• InChIKey: CSVZOOMJWBCXPP-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-heptylidenecyclohexan-1-one
• IUPAC Traditional name: (2E)-2-heptylidenecyclohexan-1-one
• Synonyms: (E)-2-heptylidenecyclohexanone

Database IDs

• PubChem SID: 162216117
• PubChem CID: 1595737

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.54898
• LogD (pH = 7.4): 4.54898
• Log P: 4.54898
• Molar Refractivity: 61.3038 cm^3
• Polarizability: 23.797077 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true