1,4-didodecyl but-2-enedioate

• ChemBase ID: 109425
• Molecular Formular: C28H52O4
• Molecular Mass: 452.71008
• Monoisotopic Mass: 452.38656014
• SMILES: CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3
• InChIKey: HEJZJSIRBLOWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-didodecyl but-2-enedioate
• IUPAC Traditional name: 1,4-didodecyl but-2-enedioate
• Synonyms: DILAURYL MALEATE

Database IDs

• CAS Number: 2915-52-8
• EC Number: 220-834-0
• PubChem SID: 162096278
• PubChem CID: 5846714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.478437
• LogD (pH = 7.4): 10.478437
• Log P: 10.478437
• Molar Refractivity: 135.5084 cm^3
• Polarizability: 53.595867 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05211023

MP Biomedicals Rare Chemical collection