decahydronaphthalene-2-carboxylic acid

• ChemBase ID: 243516
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: C(=O)(C1CC2C(CC1)CCCC2)O
• Canonical SMILES: OC(=O)C1CCC2C(C1)CCCC2
• InChI: InChI=1S/C11H18O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,12,13)
• InChIKey: MYVFQFVSXKPBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: decahydro-2-naphthoic acid
• Synonyms: decahydronaphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00956642
• PubChem SID: 164299426
• PubChem CID: 656885

CALCULATED PROPERTIES

• Acid pKa: 4.8597646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.160392
• LogD (pH = 7.4): 0.39050317
• Log P: 2.8896062
• Molar Refractivity: 50.3429 cm^3
• Polarizability: 20.04532 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.269

Product Information

• Purity: 95%