ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate

C28H53NO4 — CID 44562726

IUPACethyl (6S)-6-(2-oxohexadecanoylamino)decanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCCC(=O)OCC
InChIInChI=1S/C28H53NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-23-26(30)28(32)29-25(21-8-5-2)22-19-20-24-27(31)33-6-3/h25H,4-24H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyHEZLMGZNPUCJHH-VWLOTQADSA-N
MW467.74 g/mol
LogP7.45
Rot. Bonds24

About ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate

ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate (PubChem CID 44562726) has the molecular formula C28H53NO4 and a molecular weight of 467.74 g/mol. Its IUPAC name is ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate.

Molecular Properties

Compound Nameethyl (6S)-6-(2-oxohexadecanoylamino)decanoate
PubChem CID44562726
Molecular FormulaC28H53NO4
Molecular Weight467.74 g/mol
Exact Mass467.40
IUPAC Nameethyl (6S)-6-(2-oxohexadecanoylamino)decanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCCC(=O)OCC
InChIInChI=1S/C28H53NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-23-26(30)28(32)29-25(21-8-5-2)22-19-20-24-27(31)33-6-3/h25H,4-24H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyHEZLMGZNPUCJHH-VWLOTQADSA-N
XLogP7.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 57.45
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 (6S)-6-(2-oxohexadecanoylamino)decanoate?
The IUPAC name of ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate (CID 44562726) is ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate.
What is the SMILES notation for ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate?
The canonical SMILES for ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCCC(=O)OCC.
What is the InChIKey of ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate?
The InChIKey is HEZLMGZNPUCJHH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H53NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-23-26(30)28(32)29-25(21-8-5-2)22-19-20-24-27(31)33-6-3/h25H,4-24H2,1-3H3,(H,29,32)/t25-/m0/s1.
What are the key properties of ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate?
ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate has a molecular weight of 467.74 g/mol, XLogP of 7.45, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate is sourced from PubChem (CID 44562726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).