2-(oxan-4-ylidene)acetic acid

• ChemBase ID: 280702
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C(=C1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C=C1CCOCC1
• InChI: InChI=1S/C7H10O3/c8-7(9)5-6-1-3-10-4-2-6/h5H,1-4H2,(H,8,9)
• InChIKey: SSVVDDQZKYQWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-ylidene)acetic acid
• IUPAC Traditional name: oxan-4-ylideneacetic acid
• Synonyms: 2-(oxan-4-ylidene)acetic acid; (TETRAHYDRO-PYRAN-4-YLIDENE)-ACETIC ACID

Database IDs

• CAS Number: 130312-01-5
• MDL Number: MFCD04114347
• PubChem SID: 180666233
• PubChem CID: 14994995

CALCULATED PROPERTIES

• Acid pKa: 4.5991435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6108103
• LogD (pH = 7.4): -2.3867362
• Log P: 0.34042722
• Molar Refractivity: 36.7962 cm^3
• Polarizability: 13.908292 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.073

Product Information

• Purity: 95%; 98%