1,3-bis(prop-2-en-1-yl) benzene-1,3-dicarboxylate

• ChemBase ID: 108261
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: C=CCOC(=O)c1cc(ccc1)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)c1cccc(c1)C(=O)OCC=C
• InChI: InChI=1S/C14H14O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2
• InChIKey: OOORLLSLMPBSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(prop-2-en-1-yl) benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-bis(prop-2-en-1-yl) benzene-1,3-dicarboxylate
• Synonyms: DIALLYL ISOPHTHALATE

Database IDs

• CAS Number: 1087-21-4
• EC Number: 214-122-9
• PubChem SID: 162094025
• PubChem CID: 66183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4426994
• LogD (pH = 7.4): 3.4426994
• Log P: 3.4426994
• Molar Refractivity: 68.434 cm^3
• Polarizability: 26.053043 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CZ4230000

DETAILS

MP Biomedicals - 05206710

MP Biomedicals Rare Chemical collection