4-(carboxyoxy)-5-[2-(carboxyoxy)ethoxy]-4-(prop-2-en-1-yl)pent-1-ene

• ChemBase ID: 107369
• Molecular Formular: C12H18O7
• Molecular Mass: 274.26712
• Monoisotopic Mass: 274.10525292
• SMILES: OC(=O)OCCOCC(CC=C)(CC=C)OC(=O)O
• Canonical SMILES: C=CCC(OC(=O)O)(CC=C)COCCOC(=O)O
• InChI: InChI=1S/C12H18O7/c1-3-5-12(6-4-2,19-11(15)16)9-17-7-8-18-10(13)14/h3-4H,1-2,5-9H2,(H,13,14)(H,15,16)
• InChIKey: ZPFFATQQUJQRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carboxyoxy)-5-[2-(carboxyoxy)ethoxy]-4-(prop-2-en-1-yl)pent-1-ene
• IUPAC Traditional name: 4-(carboxyoxy)-5-[2-(carboxyoxy)ethoxy]-4-(prop-2-en-1-yl)pent-1-ene
• Synonyms: ALLYLDIGLYCOL CARBONATE

Database IDs

• CAS Number: 142-22-3
• PubChem SID: 162093511
• PubChem CID: 44135759

CALCULATED PROPERTIES

• Acid pKa: 6.026413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4763098
• LogD (pH = 7.4): 0.38413283
• Log P: 2.596748
• Molar Refractivity: 65.0043 cm^3
• Polarizability: 25.63023 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203456

MP Biomedicals Rare Chemical collection