2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one

• ChemBase ID: 126582
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: O=C1C2C(=CCC1C2(C)C)C
• Canonical SMILES: CC1=CCC2C(=O)C1C2(C)C
• InChI: InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3
• InChIKey: IECBDTGWSQNQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one
• IUPAC Traditional name: (+)-chrysanthenone
• Synonyms: 2-Pinen-7-one; Chrysanthenone

Database IDs

• CAS Number: 473-06-3
• PubChem SID: 162220912
• PubChem CID: 442463
• Chemspider ID: 390901
• KEGG ID: C11394
• Wikipedia Title: Chrysanthenone

CALCULATED PROPERTIES

• Acid pKa: 17.449312
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1343782
• LogD (pH = 7.4): 2.1343782
• Log P: 2.1343782
• Molar Refractivity: 45.4155 cm^3
• Polarizability: 17.524591 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true