3-(2H3)methyl-4-octyl-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 174050
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: C1(=C(C(=O)OC1=O)C)CCCCCCCC
• Canonical SMILES: CCCCCCCCC1=C(C)C(=O)OC1=O
• InChI: InChI=1S/C13H20O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h3-9H2,1-2H3
• InChIKey: IJVQISVXVMUJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl-4-octyl-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-(^2H₃)methyl-4-octylfuran-2,5-dione
• Synonyms: 3-(Methyl-d3)-4-octyl-2,5-furandione; 2-Methyl-3-octylmaleic Anhydride-d3

Database IDs

• PubChem SID: 164229960
• PubChem CID: 71750495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.463006
• LogD (pH = 7.4): 4.463006
• Log P: 4.463006
• Molar Refractivity: 62.3228 cm^3
• Polarizability: 24.543266 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M324462

Labelled 2-Methyl-3-octylmaleic Anhydride (M324460). Maleic anhydride and their derivatives are potentially useful as building blocks for the synthesis of natural and nonnatural bioactive products, including Chaetomellic acids and their derivatives.