dihydroxycycloprop-2-en-1-one

• ChemBase ID: 126892
• Molecular Formular: C3H2O3
• Molecular Mass: 86.04618
• Monoisotopic Mass: 86.00039392
• SMILES: O=C1C(=C1O)O
• Canonical SMILES: OC1=C(C1=O)O
• InChI: InChI=1S/C3H2O3/c4-1-2(5)3(1)6/h4-5H
• InChIKey: SPXGBDTUWODGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxycycloprop-2-en-1-one
• IUPAC Traditional name: deltic acid
• Synonyms: Deltic acid

Database IDs

• CAS Number: 54826-91-4
• PubChem SID: 162221218
• PubChem CID: 11679790
• Chemspider ID: 9854518
• Wikipedia Title: Deltic_acid

CALCULATED PROPERTIES

• Acid pKa: 6.3873057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57817674
• LogD (pH = 7.4): -1.5768871
• Log P: -0.5252585
• Molar Refractivity: 19.4492 cm^3
• Polarizability: 6.7674894 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true