ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate

C25H40O2 — CID 59187782

IUPACethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(CCC)C(=O)OCC
InChIInChI=1S/C25H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(22-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,20-21,24H,4-6,9,12,15,18-19,22-23H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,21-20+
InChIKeyZWUBOJOAPQEJLD-FZDJQYMKSA-N
MW372.59 g/mol
LogP7.50
Rot. Bonds16

About ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate

ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate (PubChem CID 59187782) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate.

Molecular Properties

Compound Nameethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
PubChem CID59187782
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Nameethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(CCC)C(=O)OCC
InChIInChI=1S/C25H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(22-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,20-21,24H,4-6,9,12,15,18-19,22-23H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,21-20+
InChIKeyZWUBOJOAPQEJLD-FZDJQYMKSA-N
XLogP7.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-propyloct-5-enoate
CID 140550038
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate
CID 87473933
ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
CID 91190100
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 72538142
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate?
The IUPAC name of ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate (CID 59187782) is ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate.
What is the SMILES notation for ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate?
The canonical SMILES for ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(CCC)C(=O)OCC.
What is the InChIKey of ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate?
The InChIKey is ZWUBOJOAPQEJLD-FZDJQYMKSA-N. The full InChI is InChI=1S/C25H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(22-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,20-21,24H,4-6,9,12,15,18-19,22-23H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,21-20+.
What are the key properties of ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate?
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate has a molecular weight of 372.59 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate is sourced from PubChem (CID 59187782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).