4,5-dimethyl-6-(2-methylprop-1-en-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 119193
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C1(=O)OC(=O)C2C1C(C(=C(C2)C=C(C)C)C)C
• Canonical SMILES: CC(=CC1=C(C)C(C2C(C1)C(=O)OC2=O)C)C
• InChI: InChI=1S/C14H18O3/c1-7(2)5-10-6-11-12(9(4)8(10)3)14(16)17-13(11)15/h5,9,11-12H,6H2,1-4H3
• InChIKey: LCMBVMZMOYGTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-6-(2-methylprop-1-en-1-yl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4,5-dimethyl-6-(2-methylprop-1-en-1-yl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: 4,5-dimethyl-6-(2-methylprop-1-en-1-yl)-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione

Database IDs

• PubChem SID: 162107517
• PubChem CID: 3734239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.42947
• LogD (pH = 7.4): 2.42947
• Log P: 2.42947
• Molar Refractivity: 65.7102 cm^3
• Polarizability: 25.414299 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true