ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate

C25H38O2S — CID 59187756

IUPACethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CC(SC)C(=O)OCC
InChIInChI=1S/C25H38O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(28-3)25(26)27-5-2/h6-7,9-10,12-13,15-16,18-19,21-22,24H,4-5,8,11,14,17,20,23H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21+
InChIKeyKCYMLTHEWORGSS-PIHPVOMWSA-N
MW402.64 g/mol
LogP7.37
Rot. Bonds16

About ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate

ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate (PubChem CID 59187756) has the molecular formula C25H38O2S and a molecular weight of 402.64 g/mol. Its IUPAC name is ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Nameethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
PubChem CID59187756
Molecular FormulaC25H38O2S
Molecular Weight402.64 g/mol
Exact Mass402.26
IUPAC Nameethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CC(SC)C(=O)OCC
InChIInChI=1S/C25H38O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(28-3)25(26)27-5-2/h6-7,9-10,12-13,15-16,18-19,21-22,24H,4-5,8,11,14,17,20,23H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21+
InChIKeyKCYMLTHEWORGSS-PIHPVOMWSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 72538142
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate
CID 76587937
ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538144
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate (CID 59187756) is ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CC(SC)C(=O)OCC.
What is the InChIKey of ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is KCYMLTHEWORGSS-PIHPVOMWSA-N. The full InChI is InChI=1S/C25H38O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(28-3)25(26)27-5-2/h6-7,9-10,12-13,15-16,18-19,21-22,24H,4-5,8,11,14,17,20,23H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21+.
What are the key properties of ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate?
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 402.64 g/mol, XLogP of 7.37, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 59187756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).