(4Z)-2-{[2-(dimethylamino)ethoxy]carbonyl}-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1-carboxylic acid

• ChemBase ID: 183541
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: C1(C(C(=O)O)CC/C(=C/CC=C(C)C)/C1)C(=O)OCCN(C)C
• Canonical SMILES: CN(CCOC(=O)C1C/C(=C\CC=C(C)C)/CCC1C(=O)O)C
• InChI: InChI=1S/C18H29NO4/c1-13(2)6-5-7-14-8-9-15(17(20)21)16(12-14)18(22)23-11-10-19(3)4/h6-7,15-16H,5,8-12H2,1-4H3,(H,20,21)/b14-7-
• InChIKey: MLVLRGDKFVUVPM-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-{[2-(dimethylamino)ethoxy]carbonyl}-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (4Z)-2-{[2-(dimethylamino)ethoxy]carbonyl}-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164239451
• PubChem CID: 6063281

CALCULATED PROPERTIES

• Acid pKa: 4.1176796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08415569
• LogD (pH = 7.4): 0.06571165
• Log P: 0.09316285
• Molar Refractivity: 92.0752 cm^3
• Polarizability: 35.476387 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/Trans Diastereomer
• Classification: Derivatives & analogs of Natural Compounds