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

C27H44O2S — CID 72538144

IUPACethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(SCCC)C(=O)OCC
InChIInChI=1S/C27H44O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(30-25-5-2)27(28)29-6-3/h7-8,10-11,13-14,16-17,19-20,26H,4-6,9,12,15,18,21-25H2,1-3H3
InChIKeyLTXOIWLFSTXDQT-UHFFFAOYSA-N
MW432.71 g/mol
LogP8.37
Rot. Bonds19

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

ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate (PubChem CID 72538144) has the molecular formula C27H44O2S and a molecular weight of 432.71 g/mol. Its IUPAC name is ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Nameethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
PubChem CID72538144
Molecular FormulaC27H44O2S
Molecular Weight432.71 g/mol
Exact Mass432.31
IUPAC Nameethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(SCCC)C(=O)OCC
InChIInChI=1S/C27H44O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(30-25-5-2)27(28)29-6-3/h7-8,10-11,13-14,16-17,19-20,26H,4-6,9,12,15,18,21-25H2,1-3H3
InChIKeyLTXOIWLFSTXDQT-UHFFFAOYSA-N
XLogP8.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 58.37
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 (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
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 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 72538142
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl 2-(2-sulfanylideneethyl)docosa-7,10,13,16,19-pentaenoate
CID 91190100
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
2,3-bis(2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoyloxy)propyl 2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate
CID 90721897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The IUPAC name of ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate (CID 72538144) is ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCCC(SCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The InChIKey is LTXOIWLFSTXDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(30-25-5-2)27(28)29-6-3/h7-8,10-11,13-14,16-17,19-20,26H,4-6,9,12,15,18,21-25H2,1-3H3.
What are the key properties of ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate?
ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate has a molecular weight of 432.71 g/mol, XLogP of 8.37, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 72538144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).