1,8-bis(2S)-1-[(2S)-1-methylpiperidin-2-yl]propan-2-yl (4E)-2,7-dimethyloct-4-enedioate

• ChemBase ID: 304518
• Molecular Formular: C28H50N2O4
• Molecular Mass: 478.7076
• Monoisotopic Mass: 478.37705809
• SMILES: C1CN([C@@H](CC1)C[C@H](C)OC(=O)C(C/C=C/CC(C(=O)O[C@@H](C)C[C@@H]1CCCCN1C)C)C)C
• Canonical SMILES: C[C@@H](C[C@@H]1CCCCN1C)OC(=O)C(C/C=C/CC(C(=O)O[C@H](C[C@@H]1CCCCN1C)C)C)C
• InChI: InChI=1S/C28H50N2O4/c1-21(27(31)33-23(3)19-25-15-9-11-17-29(25)5)13-7-8-14-22(2)28(32)34-24(4)20-26-16-10-12-18-30(26)6/h7-8,21-26H,9-20H2,1-6H3/b8-7+/t21?,22?,23-,24-,25-,26-/m0/s1
• InChIKey: CIPUUZPFMQWXQZ-KKRLUSLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-bis(2S)-1-[(2S)-1-methylpiperidin-2-yl]propan-2-yl (4E)-2,7-dimethyloct-4-enedioate
• IUPAC Traditional name: 1,8-bis(2S)-1-[(2S)-1-methylpiperidin-2-yl]propan-2-yl (4E)-2,7-dimethyloct-4-enedioate
• Synonyms: BBP00731

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5851198
• LogD (pH = 7.4): 0.917105
• Log P: 5.206256
• Molar Refractivity: 139.9758 cm^3
• Polarizability: 55.183674 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil