3-{[2-(dimethylamino)ethoxy]carbonyl}-8,8-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid

• ChemBase ID: 182353
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: C12=C(CC(C(C1)C(=O)O)C(=O)OCCN(C)C)CCCC2(C)C
• Canonical SMILES: CN(CCOC(=O)C1CC2=C(CC1C(=O)O)C(CCC2)(C)C)C
• InChI: InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-14(13(16(20)21)11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21)
• InChIKey: PKMWXNTYYZTJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylamino)ethoxy]carbonyl}-8,8-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-{[2-(dimethylamino)ethoxy]carbonyl}-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

Database IDs

• PubChem SID: 164238263
• PubChem CID: 4653081

CALCULATED PROPERTIES

• Acid pKa: 4.349232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32179525
• LogD (pH = 7.4): -0.3304601
• Log P: -0.30607376
• Molar Refractivity: 88.9781 cm^3
• Polarizability: 34.99673 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds