undecyl 2-oxo-2-(propylamino)acetate

C16H31NO3 — CID 6420321

IUPACundecyl 2-oxo-2-(propylamino)acetate
SMILESCCCCCCCCCCCOC(=O)C(=O)NCCC
InChIInChI=1S/C16H31NO3/c1-3-5-6-7-8-9-10-11-12-14-20-16(19)15(18)17-13-4-2/h3-14H2,1-2H3,(H,17,18)
InChIKeyURGTVIRQWBARIP-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.59
Rot. Bonds12

About undecyl 2-oxo-2-(propylamino)acetate

undecyl 2-oxo-2-(propylamino)acetate (PubChem CID 6420321) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is undecyl 2-oxo-2-(propylamino)acetate.

Molecular Properties

Compound Nameundecyl 2-oxo-2-(propylamino)acetate
PubChem CID6420321
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameundecyl 2-oxo-2-(propylamino)acetate
SMILESCCCCCCCCCCCOC(=O)C(=O)NCCC
InChIInChI=1S/C16H31NO3/c1-3-5-6-7-8-9-10-11-12-14-20-16(19)15(18)17-13-4-2/h3-14H2,1-2H3,(H,17,18)
InChIKeyURGTVIRQWBARIP-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze undecyl 2-oxo-2-(propylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of undecyl 2-oxo-2-(propylamino)acetate?
The IUPAC name of undecyl 2-oxo-2-(propylamino)acetate (CID 6420321) is undecyl 2-oxo-2-(propylamino)acetate.
What is the SMILES notation for undecyl 2-oxo-2-(propylamino)acetate?
The canonical SMILES for undecyl 2-oxo-2-(propylamino)acetate is CCCCCCCCCCCOC(=O)C(=O)NCCC.
What is the InChIKey of undecyl 2-oxo-2-(propylamino)acetate?
The InChIKey is URGTVIRQWBARIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-3-5-6-7-8-9-10-11-12-14-20-16(19)15(18)17-13-4-2/h3-14H2,1-2H3,(H,17,18).
What are the key properties of undecyl 2-oxo-2-(propylamino)acetate?
undecyl 2-oxo-2-(propylamino)acetate has a molecular weight of 285.43 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-oxo-2-(propylamino)acetate is sourced from PubChem (CID 6420321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).