ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate

C24H42O3 — CID 59187783

IUPACethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(OCC)C(=O)OCC
InChIInChI=1S/C24H42O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(26-5-2)24(25)27-6-3/h7-8,10-11,13-14,23H,4-6,9,12,15-22H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyNKDDPGSUSZKHSD-JPFHKJGASA-N
MW378.60 g/mol
LogP6.93
Rot. Bonds18

About ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate

ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate (PubChem CID 59187783) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate.

Molecular Properties

Compound Nameethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
PubChem CID59187783
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Nameethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(OCC)C(=O)OCC
InChIInChI=1S/C24H42O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(26-5-2)24(25)27-6-3/h7-8,10-11,13-14,23H,4-6,9,12,15-22H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyNKDDPGSUSZKHSD-JPFHKJGASA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
CID 59187767
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
CID 91190100
ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538144
ethyl (7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methoxyundeca-7,10-dienoate
CID 71098212

Frequently Asked Questions

What is the IUPAC name of ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate?
The IUPAC name of ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate (CID 59187783) is ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate.
What is the SMILES notation for ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate?
The canonical SMILES for ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(OCC)C(=O)OCC.
What is the InChIKey of ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate?
The InChIKey is NKDDPGSUSZKHSD-JPFHKJGASA-N. The full InChI is InChI=1S/C24H42O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(26-5-2)24(25)27-6-3/h7-8,10-11,13-14,23H,4-6,9,12,15-22H2,1-3H3/b8-7-,11-10-,14-13-.
What are the key properties of ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate?
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate has a molecular weight of 378.60 g/mol, XLogP of 6.93, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate is sourced from PubChem (CID 59187783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).