(5Z)-5-(4-methylpent-3-en-1-ylidene)-octahydro-1H-isoindole-1,3-dione

• ChemBase ID: 183963
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1C(=O)C2C(C1=O)CC/C(=C/CC=C(C)C)/C2
• Canonical SMILES: CC(=CC/C=C\1/CCC2C(C1)C(=O)NC2=O)C
• InChI: InChI=1S/C14H19NO2/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(17)15-13(11)16/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16,17)/b10-5-
• InChIKey: XPGHNXMVHVOVHW-YHYXMXQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-(4-methylpent-3-en-1-ylidene)-octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: (5Z)-5-(4-methylpent-3-en-1-ylidene)-hexahydroisoindole-1,3-dione

Database IDs

• PubChem SID: 164239873
• PubChem CID: 5854834

CALCULATED PROPERTIES

• Acid pKa: 10.42064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.059061
• LogD (pH = 7.4): 2.0586572
• Log P: 2.0590663
• Molar Refractivity: 68.0314 cm^3
• Polarizability: 25.854523 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds