5-tridecyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 188668
• Molecular Formular: C22H34O
• Molecular Mass: 314.50476
• Monoisotopic Mass: 314.26096571
• SMILES: c12c(cc(cc2)CCCCCCCCCCCCC)CCC1=O
• Canonical SMILES: CCCCCCCCCCCCCc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-16-21-20(18-19)15-17-22(21)23/h14,16,18H,2-13,15,17H2,1H3
• InChIKey: MQMYTSYYYQCBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tridecyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-tridecyl-2,3-dihydroinden-1-one

Database IDs

• PubChem SID: 164244578
• PubChem CID: 1781357

CALCULATED PROPERTIES

• LogD (pH = 7.4): 7.6848016
• Log P: 7.6848016
• Molar Refractivity: 99.9789 cm^3
• Polarizability: 39.09925 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• Acid pKa: 16.346325
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6848016

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds