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

C26H42O2S — CID 72538103

IUPACethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(SCC)C(=O)OCC
InChIInChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29-6-3)26(27)28-5-2/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3
InChIKeyOLFKETZOXLNKDK-UHFFFAOYSA-N
MW418.69 g/mol
LogP7.98
Rot. Bonds18

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

ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate (PubChem CID 72538103) has the molecular formula C26H42O2S and a molecular weight of 418.69 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate
PubChem CID72538103
Molecular FormulaC26H42O2S
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Nameethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(SCC)C(=O)OCC
InChIInChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29-6-3)26(27)28-5-2/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3
InChIKeyOLFKETZOXLNKDK-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 57.98
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The IUPAC name of ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate (CID 72538103) is ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCCC(SCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The InChIKey is OLFKETZOXLNKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29-6-3)26(27)28-5-2/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-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate?
ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate has a molecular weight of 418.69 g/mol, XLogP of 7.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyldocosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 72538103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).