ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate

C25H40O3 — CID 59187767

IUPACethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(OCCC)C(=O)OCC
InChIInChI=1S/C25H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,19-20,24H,4-6,9,12,15,18,21-23H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyOQJMMKJQFYFEPK-NEUKSRIFSA-N
MW388.59 g/mol
LogP6.88
Rot. Bonds17

About ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate

ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate (PubChem CID 59187767) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Nameethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
PubChem CID59187767
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Nameethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(OCCC)C(=O)OCC
InChIInChI=1S/C25H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,19-20,24H,4-6,9,12,15,18,21-23H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyOQJMMKJQFYFEPK-NEUKSRIFSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate with MolForge

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Related Compounds

ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 72538142
ethyl 2-propyloct-5-enoate
CID 140550038
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate?
The IUPAC name of ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate (CID 59187767) is ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(OCCC)C(=O)OCC.
What is the InChIKey of ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate?
The InChIKey is OQJMMKJQFYFEPK-NEUKSRIFSA-N. The full InChI is InChI=1S/C25H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,19-20,24H,4-6,9,12,15,18,21-23H2,1-3H3/b8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate?
ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate has a molecular weight of 388.59 g/mol, XLogP of 6.88, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 59187767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).