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

• ChemBase ID: 180828
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(=O)NC(=O)C2C1C(C(=CC2C=C(C)C)C)C
• Canonical SMILES: CC(=CC1C=C(C)C(C2C1C(=O)NC2=O)C)C
• InChI: InChI=1S/C14H19NO2/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(17)15-13(11)16/h5-6,9-12H,1-4H3,(H,15,16,17)
• InChIKey: QIHKOLSLJMRHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-7-(2-methylprop-1-en-1-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4,5-dimethyl-7-(2-methylprop-1-en-1-yl)-3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione

Database IDs

• PubChem SID: 164236738
• PubChem CID: 3732331

CALCULATED PROPERTIES

• Acid pKa: 10.408785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7439619
• LogD (pH = 7.4): 1.7435466
• Log P: 1.7439672
• Molar Refractivity: 67.9266 cm^3
• Polarizability: 25.854523 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds