1,3-dioxa-2-calcacyclohept-5-ene-4,7-dione

• ChemBase ID: 126339
• Molecular Formular: C4H2CaO4
• Molecular Mass: 154.13428
• Monoisotopic Mass: 153.95789952
• SMILES: O=C1O[Ca]OC(=O)C=C1
• Canonical SMILES: O=C1O[Ca]OC(=O)C=C1
• InChI: InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1-
• InChIKey: HDRTWMBOUSPQON-ODZAUARKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-calcacyclohept-5-ene-4,7-dione
• IUPAC Traditional name: calcium fumarate
• Synonyms: Calcium fumarate

Database IDs

• CAS Number: 19855-56-2
• PubChem SID: 162220676
• PubChem CID: 56846429; 6433512
• Chemspider ID: 4952853
• MeSH Name: calcium+fumarate
• Wikipedia Title: Calcium_fumarate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.235
• LogD (pH = 7.4): -0.235
• Log P: -0.235
• Molar Refractivity: 22.7518 cm^3
• Polarizability: 11.617057 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true