4-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid

• ChemBase ID: 31597
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1c(ccc2c1CCCC2)C(CCC(=O)O)O
• Canonical SMILES: OC(=O)CCC(c1ccc2c(c1)CCCC2)O
• InChI: InChI=1S/C14H18O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9,13,15H,1-4,7-8H2,(H,16,17)
• InChIKey: BYQPFMCNFLPFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
• IUPAC Traditional name: 4-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
• Synonyms: 4-Hydroxy-4-(5,6,7,8-tetrahydro-naphthalen-2-yl)-butyric acid

Database IDs

• MDL Number: MFCD09037003
• PubChem SID: 160994904
• PubChem CID: 23010289

CALCULATED PROPERTIES

• Acid pKa: 4.5218887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7012529
• LogD (pH = 7.4): -0.06962313
• Log P: 2.7215745
• Molar Refractivity: 65.5653 cm^3
• Polarizability: 25.302704 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false