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

• ChemBase ID: 240180
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c12c(ccc(c1)OCCCC(=O)O)CCCC2
• Canonical SMILES: OC(=O)CCCOc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C14H18O3/c15-14(16)6-3-9-17-13-8-7-11-4-1-2-5-12(11)10-13/h7-8,10H,1-6,9H2,(H,15,16)
• InChIKey: MRGURMJFPGFOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoic acid
• IUPAC Traditional name: 4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoic acid
• Synonyms: 4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoic acid

Database IDs

• MDL Number: MFCD13481408
• PubChem SID: 164296090
• PubChem CID: 61398906

CALCULATED PROPERTIES

• Acid pKa: 4.1816573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9354259
• LogD (pH = 7.4): 0.22563314
• Log P: 3.271486
• Molar Refractivity: 65.5424 cm^3
• Polarizability: 25.364298 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.61

Product Information

• Purity: 95%