tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one

• ChemBase ID: 241051
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: C1(=O)C2Cc3c(CC1CC2)cccc3
• Canonical SMILES: O=C1C2CCC1Cc1c(C2)cccc1
• InChI: InChI=1S/C13H14O/c14-13-11-5-6-12(13)8-10-4-2-1-3-9(10)7-11/h1-4,11-12H,5-8H2
• InChIKey: CMCAOQYLMULHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[8.2.1.0^3,^8]trideca-3,5,7-trien-13-one
• IUPAC Traditional name: tricyclo[8.2.1.0^3,^8]trideca-3,5,7-trien-13-one
• Synonyms: tricyclo[8.2.1.0^{3,8}]trideca-3(8),4,6-trien-13-one

Database IDs

• PubChem SID: 164296961
• PubChem CID: 5260406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3130977
• LogD (pH = 7.4): 3.3130977
• Log P: 3.3130977
• Molar Refractivity: 56.1294 cm^3
• Polarizability: 21.844149 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%