ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate

C28H50O4 — CID 171117772

IUPACethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate
SMILESCCCCCC/C=C\CCCCCCCCCCC(CC(=O)/C=C/C(=O)OCC)OCC
InChIInChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31-5-2)25-26(29)23-24-28(30)32-6-3/h11-12,23-24,27H,4-10,13-22,25H2,1-3H3/b12-11-,24-23+
InChIKeyMGJDUUKLBZLNHH-IOTPHDSWSA-N
MW450.70 g/mol
LogP7.90
Rot. Bonds23

About ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate

ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate (PubChem CID 171117772) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate.

Molecular Properties

Compound Nameethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate
PubChem CID171117772
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Nameethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate
SMILESCCCCCC/C=C\CCCCCCCCCCC(CC(=O)/C=C/C(=O)OCC)OCC
InChIInChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31-5-2)25-26(29)23-24-28(30)32-6-3/h11-12,23-24,27H,4-10,13-22,25H2,1-3H3/b12-11-,24-23+
InChIKeyMGJDUUKLBZLNHH-IOTPHDSWSA-N
XLogP7.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate?
The IUPAC name of ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate (CID 171117772) is ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate.
What is the SMILES notation for ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate?
The canonical SMILES for ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate is CCCCCC/C=C\CCCCCCCCCCC(CC(=O)/C=C/C(=O)OCC)OCC.
What is the InChIKey of ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate?
The InChIKey is MGJDUUKLBZLNHH-IOTPHDSWSA-N. The full InChI is InChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31-5-2)25-26(29)23-24-28(30)32-6-3/h11-12,23-24,27H,4-10,13-22,25H2,1-3H3/b12-11-,24-23+.
What are the key properties of ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate?
ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate has a molecular weight of 450.70 g/mol, XLogP of 7.90, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,17Z)-6-ethoxy-4-oxotetracosa-2,17-dienoate is sourced from PubChem (CID 171117772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).