ethyl 5-(2-oxohexadecanoylamino)pentanoate

C23H43NO4 — CID 44563074

IUPACethyl 5-(2-oxohexadecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)OCC
InChIInChI=1S/C23H43NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(25)23(27)24-20-17-16-19-22(26)28-4-2/h3-20H2,1-2H3,(H,24,27)
InChIKeyCQOIAQSLWKSDAN-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.50
Rot. Bonds20

About ethyl 5-(2-oxohexadecanoylamino)pentanoate

ethyl 5-(2-oxohexadecanoylamino)pentanoate (PubChem CID 44563074) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is ethyl 5-(2-oxohexadecanoylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2-oxohexadecanoylamino)pentanoate
PubChem CID44563074
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Nameethyl 5-(2-oxohexadecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)OCC
InChIInChI=1S/C23H43NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(25)23(27)24-20-17-16-19-22(26)28-4-2/h3-20H2,1-2H3,(H,24,27)
InChIKeyCQOIAQSLWKSDAN-UHFFFAOYSA-N
XLogP5.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-oxohexadecanoylamino)pentanoate?
The IUPAC name of ethyl 5-(2-oxohexadecanoylamino)pentanoate (CID 44563074) is ethyl 5-(2-oxohexadecanoylamino)pentanoate.
What is the SMILES notation for ethyl 5-(2-oxohexadecanoylamino)pentanoate?
The canonical SMILES for ethyl 5-(2-oxohexadecanoylamino)pentanoate is CCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)OCC.
What is the InChIKey of ethyl 5-(2-oxohexadecanoylamino)pentanoate?
The InChIKey is CQOIAQSLWKSDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(25)23(27)24-20-17-16-19-22(26)28-4-2/h3-20H2,1-2H3,(H,24,27).
What are the key properties of ethyl 5-(2-oxohexadecanoylamino)pentanoate?
ethyl 5-(2-oxohexadecanoylamino)pentanoate has a molecular weight of 397.60 g/mol, XLogP of 5.50, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-oxohexadecanoylamino)pentanoate is sourced from PubChem (CID 44563074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).