ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate

C28H49NO4 — CID 44562674

IUPACethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C=C/C(=O)OCC)CCCC
InChIInChI=1S/C28H49NO4/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/h19-20,22,24-25H,4-18,21,23H2,1-3H3,(H,29,32)/b22-19+,24-20+/t25-/m0/s1
InChIKeyQHIPSHIUOLEHSR-NXLMWLOLSA-N
MW463.70 g/mol
LogP7.00
Rot. Bonds22

About ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate

ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate (PubChem CID 44562674) has the molecular formula C28H49NO4 and a molecular weight of 463.70 g/mol. Its IUPAC name is ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate
PubChem CID44562674
Molecular FormulaC28H49NO4
Molecular Weight463.70 g/mol
Exact Mass463.37
IUPAC Nameethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C=C/C(=O)OCC)CCCC
InChIInChI=1S/C28H49NO4/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/h19-20,22,24-25H,4-18,21,23H2,1-3H3,(H,29,32)/b22-19+,24-20+/t25-/m0/s1
InChIKeyQHIPSHIUOLEHSR-NXLMWLOLSA-N
XLogP7.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 57.00
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate (CID 44562674) is ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C=C/C(=O)OCC)CCCC.
What is the InChIKey of ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate?
The InChIKey is QHIPSHIUOLEHSR-NXLMWLOLSA-N. The full InChI is InChI=1S/C28H49NO4/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/h19-20,22,24-25H,4-18,21,23H2,1-3H3,(H,29,32)/b22-19+,24-20+/t25-/m0/s1.
What are the key properties of ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate?
ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate has a molecular weight of 463.70 g/mol, XLogP of 7.00, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate is sourced from PubChem (CID 44562674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).