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

• ChemBase ID: 312370
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCCC2)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C14H18O3/c1-2-13(14(15)16)17-12-8-7-10-5-3-4-6-11(10)9-12/h7-9,13H,2-6H2,1H3,(H,15,16)
• InChIKey: YMERGXVWLWRYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869947-98-8
• MDL Number: MFCD08691908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3978672
• LogD (pH = 7.4): 0.72157824
• Log P: 3.8370986
• Molar Refractivity: 65.1059 cm^3
• Polarizability: 25.363647 Å^3
• Polar Surface Area: 46.53 Å^2