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

• ChemBase ID: 119192
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: O1C(=O)C2C(C1=O)CC=C(C2)CCC=C(C)C
• Canonical SMILES: CC(=CCCC1=CCC2C(C1)C(=O)OC2=O)C
• InChI: InChI=1S/C14H18O3/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(16)17-13(11)15/h4,6,11-12H,3,5,7-8H2,1-2H3
• InChIKey: USHLVOCVVSTOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107410
• PubChem CID: 122486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7882268
• LogD (pH = 7.4): 2.7882268
• Log P: 2.7882268
• Molar Refractivity: 66.0816 cm^3
• Polarizability: 25.414299 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true