3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione

• ChemBase ID: 79654
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: O1C(=O)C(CC(=C)CC(C)(C)C)CC1=O
• Canonical SMILES: C=C(CC(C)(C)C)CC1CC(=O)OC1=O
• InChI: InChI=1S/C12H18O3/c1-8(7-12(2,3)4)5-9-6-10(13)15-11(9)14/h9H,1,5-7H2,2-4H3
• InChIKey: XAYJXUKJLBCHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione
• IUPAC Traditional name: 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione
• Synonyms: 3-(2-neopentylallyl)tetrahydrofuran-2,5-dione

Database IDs

• CAS Number: 72242-65-0
• MDL Number: MFCD00126484
• PubChem SID: 162044417
• PubChem CID: 2775293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5833895
• LogD (pH = 7.4): 2.5833895
• Log P: 2.5833895
• Molar Refractivity: 56.6599 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true