7-methylidenebicyclo[3.3.1]nonan-3-one

• ChemBase ID: 74176
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: O=C1CC2CC(C1)CC(=C)C2
• Canonical SMILES: C=C1CC2CC(=O)CC(C1)C2
• InChI: InChI=1S/C10H14O/c1-7-2-8-4-9(3-7)6-10(11)5-8/h8-9H,1-6H2
• InChIKey: YEYBYPNZUQHDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methylidenebicyclo[3.3.1]nonan-3-one
• IUPAC Traditional name: 7-methylidenebicyclo[3.3.1]nonan-3-one
• Synonyms: 7-methylidenebicyclo[3.3.1]nonan-3-one; 3-Methylenebicyclo[3.3.1]nonan-7-one

Database IDs

• CAS Number: 17933-29-8
• MDL Number: MFCD00180664
• PubChem SID: 162039095
• PubChem CID: 564316

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9824485
• LogD (pH = 7.4): 1.9824485
• Log P: 1.9824485
• Molar Refractivity: 44.4695 cm^3
• Polarizability: 17.524591 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%