1-heptyl-4-hydroxybicyclo[2.2.2]octan-2-one

• ChemBase ID: 183485
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1(=O)C2(CCC(C1)(CC2)O)CCCCCCC
• Canonical SMILES: CCCCCCCC12CCC(CC1)(CC2=O)O
• InChI: InChI=1S/C15H26O2/c1-2-3-4-5-6-7-14-8-10-15(17,11-9-14)12-13(14)16/h17H,2-12H2,1H3
• InChIKey: SLBFBHLFJPKIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-heptyl-4-hydroxybicyclo[2.2.2]octan-2-one
• IUPAC Traditional name: 1-heptyl-4-hydroxybicyclo[2.2.2]octan-2-one

Database IDs

• PubChem SID: 164239395
• PubChem CID: 1770812

CALCULATED PROPERTIES

• Acid pKa: 14.588924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9186003
• LogD (pH = 7.4): 3.9186003
• Log P: 3.9186003
• Molar Refractivity: 69.2034 cm^3
• Polarizability: 27.590008 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds