tricyclo[4.3.1.13,8]undecan-4-one

• ChemBase ID: 71999
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: C1C2CC3CC1CC(C2)C(=O)C3
• Canonical SMILES: O=C1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C11H16O/c12-11-6-9-2-7-1-8(3-9)5-10(11)4-7/h7-10H,1-6H2
• InChIKey: GLVBWWGJOCTLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[4.3.1.1^3,^8]undecan-4-one
• IUPAC Traditional name: tricyclo[4.3.1.1^3,^8]undecan-4-one
• Synonyms: Tricyclo[4.3.1.1~3,8~]undecan-4-one

Database IDs

• CAS Number: 24669-56-5
• MDL Number: MFCD11100000
• PubChem SID: 162037255
• PubChem CID: 4987444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4093547
• LogD (pH = 7.4): 2.4093547
• Log P: 2.4093547
• Molar Refractivity: 47.4643 cm^3
• Polarizability: 18.875095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT