1,4-dimethyl 1-aminocyclohexane-1,4-dicarboxylate

• ChemBase ID: 245949
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C1(C(=O)OC)(CCC(C(=O)OC)CC1)N
• Canonical SMILES: COC(=O)C1CCC(CC1)(N)C(=O)OC
• InChI: InChI=1S/C10H17NO4/c1-14-8(12)7-3-5-10(11,6-4-7)9(13)15-2/h7H,3-6,11H2,1-2H3
• InChIKey: FVVFIQGZEMPZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 1-aminocyclohexane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 1-aminocyclohexane-1,4-dicarboxylate
• Synonyms: 1,4-dimethyl 1-aminocyclohexane-1,4-dicarboxylate

Database IDs

• MDL Number: MFCD23144184
• PubChem SID: 164301859
• PubChem CID: 71757836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7601513
• LogD (pH = 7.4): -0.089968026
• Log P: 0.39447474
• Molar Refractivity: 52.8355 cm^3
• Polarizability: 21.539658 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.042

Product Information

• Purity: 95%