(2E)-2-[(4-chlorophenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

• ChemBase ID: 180928
• Molecular Formular: C17H19ClO
• Molecular Mass: 274.78516
• Monoisotopic Mass: 274.11244291
• SMILES: C\1(=C/c2ccc(Cl)cc2)/C2C(C(C(C1=O)C)C2)(C)C
• Canonical SMILES: Clc1ccc(cc1)/C=C\1/C(=O)C(C)C2CC1C2(C)C
• InChI: InChI=1S/C17H19ClO/c1-10-14-9-15(17(14,2)3)13(16(10)19)8-11-4-6-12(18)7-5-11/h4-8,10,14-15H,9H2,1-3H3/b13-8+
• InChIKey: PXJGEAZXDDGPDF-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(4-chlorophenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
• IUPAC Traditional name: (2E)-2-[(4-chlorophenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

Database IDs

• PubChem SID: 164236838
• PubChem CID: 5935484

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9424815
• LogD (pH = 7.4): 4.9424815
• Log P: 4.9424815
• Molar Refractivity: 79.4908 cm^3
• Polarizability: 30.893032 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds