methanetricarbaldehyde

• ChemBase ID: 799726
• Molecular Formular: C4H4O3
• Molecular Mass: 100.07276
• Monoisotopic Mass: 100.01604399
• SMILES: C(C=O)(C=O)C=O
• Canonical SMILES: O=CC(C=O)C=O
• InChI: InChI=1S/C4H4O3/c5-1-4(2-6)3-7/h1-4H
• InChIKey: WRWNFZAKUHZONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanetricarbaldehyde
• IUPAC Traditional name: methanetricarbaldehyde
• Synonyms: methanetricarbaldehyde

Database IDs

• CAS Number: 18655-47-5

CALCULATED PROPERTIES

• Acid pKa: -0.81763697
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1714501
• LogD (pH = 7.4): -3.171476
• Log P: -1.0722872
• Molar Refractivity: 22.5033 cm^3
• Polarizability: 8.451717 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true