2-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 35145
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCC1=CCCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCC1=CCCCC1
• InChI: InChI=1S/C17H17NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,21,22)
• InChIKey: ZJWHYONKHNUCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(2-Cyclohex-1-en-1-ylethyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD02656530
• PubChem SID: 160998452
• PubChem CID: 3239669

CALCULATED PROPERTIES

• Acid pKa: 3.547906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70442694
• LogD (pH = 7.4): -0.71051687
• Log P: 2.6500008
• Molar Refractivity: 82.7407 cm^3
• Polarizability: 30.255297 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false