ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate

C26H40O2S — CID 91190100

IUPACethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(CC=S)C(=O)OCC
InChIInChI=1S/C26H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-24-29)26(27)28-4-2/h5-6,8-9,11-12,14-15,17-18,24-25H,3-4,7,10,13,16,19-23H2,1-2H3
InChIKeyXFIHTBWOYZNAPP-UHFFFAOYSA-N
MW416.67 g/mol
LogP7.87
Rot. Bonds18

About ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate

ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate (PubChem CID 91190100) has the molecular formula C26H40O2S and a molecular weight of 416.67 g/mol. Its IUPAC name is ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Nameethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
PubChem CID91190100
Molecular FormulaC26H40O2S
Molecular Weight416.67 g/mol
Exact Mass416.27
IUPAC Nameethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(CC=S)C(=O)OCC
InChIInChI=1S/C26H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-24-29)26(27)28-4-2/h5-6,8-9,11-12,14-15,17-18,24-25H,3-4,7,10,13,16,19-23H2,1-2H3
InChIKeyXFIHTBWOYZNAPP-UHFFFAOYSA-N
XLogP7.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538144
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate?
The IUPAC name of ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate (CID 91190100) is ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCCC(CC=S)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate?
The InChIKey is XFIHTBWOYZNAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-24-29)26(27)28-4-2/h5-6,8-9,11-12,14-15,17-18,24-25H,3-4,7,10,13,16,19-23H2,1-2H3.
What are the key properties of ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate?
ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate has a molecular weight of 416.67 g/mol, XLogP of 7.87, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 91190100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).