ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate

C26H42O2 — CID 72538130

IUPACethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(CC)C(=O)OCC
InChIInChI=1S/C26H42O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3
InChIKeyITBGINOVRGBCOP-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.89
Rot. Bonds17

About ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate

ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate (PubChem CID 72538130) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Nameethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
PubChem CID72538130
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Nameethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(CC)C(=O)OCC
InChIInChI=1S/C26H42O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3
InChIKeyITBGINOVRGBCOP-UHFFFAOYSA-N
XLogP7.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.89
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 (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
CID 91190100
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
ethyl 2-ethyloct-7-enoate
CID 175101308
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538144
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate?
The IUPAC name of ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate (CID 72538130) is ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCCC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate?
The InChIKey is ITBGINOVRGBCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3.
What are the key properties of ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate?
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate has a molecular weight of 386.62 g/mol, XLogP of 7.89, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 72538130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).