pentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

• ChemBase ID: 284475
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C12C(=O)C3C4C2CC2C1C3CC42
• Canonical SMILES: O=C1C2C3C4C1C1C2CC3C1C4
• InChI: InChI=1S/C11H12O/c12-11-9-5-1-3-4-2-6(7(3)9)10(11)8(4)5/h3-10H,1-2H2
• InChIKey: RTSFHXAJUWXVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecan-4-one
• IUPAC Traditional name: pentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecan-4-one
• Synonyms: pentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-one

Database IDs

• MDL Number: MFCD00547790
• PubChem SID: 180670006
• PubChem CID: 276357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1076717
• LogD (pH = 7.4): 1.1076717
• Log P: 1.1076717
• Molar Refractivity: 43.6762 cm^3
• Polarizability: 17.4186 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.264

Product Information

• Purity: 95%