6-{[2-(dimethylazaniumyl)ethoxy]carbonyl}-2,3-dimethyl-5-(2-methylprop-1-en-1-yl)cyclohex-3-ene-1-carboxylate

• ChemBase ID: 182870
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: C1(C(C(C=C(C1C)C)C=C(C)C)C(=O)OCC[NH+](C)C)C(=O)[O-]
• Canonical SMILES: C[NH+](CCOC(=O)C1C(C=C(C)C)C=C(C(C1C(=O)[O-])C)C)C
• InChI: InChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(17(20)21)16(14)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21)
• InChIKey: AZDHNVVDNXRURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(dimethylazaniumyl)ethoxy]carbonyl}-2,3-dimethyl-5-(2-methylprop-1-en-1-yl)cyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: 6-{[2-(dimethylammonio)ethoxy]carbonyl}-2,3-dimethyl-5-(2-methylprop-1-en-1-yl)cyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164238780
• PubChem CID: 3832046

CALCULATED PROPERTIES

• Acid pKa: 4.413028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23378661
• LogD (pH = 7.4): -0.2387714
• Log P: -0.21555626
• Molar Refractivity: 113.8244 cm^3
• Polarizability: 35.305984 Å^3
• Polar Surface Area: 70.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds