3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enoic acid

• ChemBase ID: 272886
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C(=O)(/C=C/C1OC=CCC1)O
• Canonical SMILES: OC(=O)/C=C/C1CCC=CO1
• InChI: InChI=1S/C8H10O3/c9-8(10)5-4-7-3-1-2-6-11-7/h2,4-7H,1,3H2,(H,9,10)
• InChIKey: ORHVMQYLGLOLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enoic acid
• Synonyms: 3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD06205412
• PubChem SID: 164328796
• PubChem CID: 54592686

CALCULATED PROPERTIES

• Acid pKa: 4.632624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28234965
• LogD (pH = 7.4): -1.4947897
• Log P: 1.2040498
• Molar Refractivity: 41.3961 cm^3
• Polarizability: 15.486884 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%