3,4-dihydro-2H-pyran-2-carboxylic acid

• ChemBase ID: 91116
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: O1C=CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCC=CO1
• InChI: InChI=1S/C6H8O3/c7-6(8)5-3-1-2-4-9-5/h2,4-5H,1,3H2,(H,7,8)
• InChIKey: OTLWUWJIIXAOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyran-2-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-pyran-2-carboxylic acid
• Synonyms: 3,4-Dihydro-2H-pyran-2-carboxylic acid

Database IDs

• CAS Number: 34201-01-9
• MDL Number: MFCD06203287
• PubChem SID: 162077820
• PubChem CID: 118140

CALCULATED PROPERTIES

• Acid pKa: 3.8773718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95067865
• LogD (pH = 7.4): -2.5483005
• Log P: 0.6768342
• Molar Refractivity: 31.0775 cm^3
• Polarizability: 12.086092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true