ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate

C23H36O2S — CID 72538142

IUPACethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCC(SC)C(=O)OCC
InChIInChI=1S/C23H36O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(26-3)23(24)25-5-2/h6-7,9-10,12-13,15-16,18-19,22H,4-5,8,11,14,17,20-21H2,1-3H3
InChIKeyLXTSABLDXUAEHW-UHFFFAOYSA-N
MW376.61 g/mol
LogP6.81
Rot. Bonds15

About ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate

ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate (PubChem CID 72538142) has the molecular formula C23H36O2S and a molecular weight of 376.61 g/mol. Its IUPAC name is ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Nameethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
PubChem CID72538142
Molecular FormulaC23H36O2S
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Nameethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCC(SC)C(=O)OCC
InChIInChI=1S/C23H36O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(26-3)23(24)25-5-2/h6-7,9-10,12-13,15-16,18-19,22H,4-5,8,11,14,17,20-21H2,1-3H3
InChIKeyLXTSABLDXUAEHW-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538144
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl 2-propyloct-5-enoate
CID 140550038
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
CID 59187767
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
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 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate?
The IUPAC name of ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate (CID 72538142) is ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCC(SC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate?
The InChIKey is LXTSABLDXUAEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(26-3)23(24)25-5-2/h6-7,9-10,12-13,15-16,18-19,22H,4-5,8,11,14,17,20-21H2,1-3H3.
What are the key properties of ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate?
ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate has a molecular weight of 376.61 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 72538142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).