dodecyl 2-(3-oxopiperazin-2-yl)acetate

• ChemBase ID: 21849
• Molecular Formular: C18H34N2O3
• Molecular Mass: 326.47416
• Monoisotopic Mass: 326.25694296
• SMILES: C1(=O)C(CC(=O)OCCCCCCCCCCCC)NCCN1
• Canonical SMILES: CCCCCCCCCCCCOC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-23-17(21)15-16-18(22)20-13-12-19-16/h16,19H,2-15H2,1H3,(H,20,22)
• InChIKey: RUKMGTJGNDECEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: dodecyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: Dodecyl 2-(3-oxo-2-piperazinyl)acetate

Database IDs

• MDL Number: MFCD08096768
• PubChem SID: 160985156
• PubChem CID: 16641257

CALCULATED PROPERTIES

• Acid pKa: 14.078612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7836392
• LogD (pH = 7.4): 3.4621587
• Log P: 3.483608
• Molar Refractivity: 91.5079 cm^3
• Polarizability: 36.653683 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false