1-(2H-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 264096
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: C1(c2cc3c(OCO3)cc2)(C(=O)O)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16O4/c15-13(16)14(6-2-1-3-7-14)10-4-5-11-12(8-10)18-9-17-11/h4-5,8H,1-3,6-7,9H2,(H,15,16)
• InChIKey: XWEGPKFJPHBDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(2H-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD10690737
• PubChem SID: 164320006
• PubChem CID: 43119062

CALCULATED PROPERTIES

• Acid pKa: 3.8341448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5339837
• LogD (pH = 7.4): -0.04316014
• Log P: 3.2032082
• Molar Refractivity: 64.2088 cm^3
• Polarizability: 25.487959 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.4

Product Information

• Purity: 95%