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

C25H40O2S — CID 72538140

IUPACethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(SC)C(=O)OCC
InChIInChI=1S/C25H40O2S/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/h6-7,9-10,12-13,15-16,18-19,24H,4-5,8,11,14,17,20-23H2,1-3H3
InChIKeyHNQZIWARWDWRFN-UHFFFAOYSA-N
MW404.66 g/mol
LogP7.59
Rot. Bonds17

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

ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate (PubChem CID 72538140) has the molecular formula C25H40O2S and a molecular weight of 404.66 g/mol. Its IUPAC name is ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
PubChem CID72538140
Molecular FormulaC25H40O2S
Molecular Weight404.66 g/mol
Exact Mass404.27
IUPAC Nameethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCC(SC)C(=O)OCC
InChIInChI=1S/C25H40O2S/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/h6-7,9-10,12-13,15-16,18-19,24H,4-5,8,11,14,17,20-23H2,1-3H3
InChIKeyHNQZIWARWDWRFN-UHFFFAOYSA-N
XLogP7.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 57.59
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-methylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The IUPAC name of ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate (CID 72538140) is ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCCC(SC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate?
The InChIKey is HNQZIWARWDWRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2S/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/h6-7,9-10,12-13,15-16,18-19,24H,4-5,8,11,14,17,20-23H2,1-3H3.
What are the key properties of ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate?
ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate has a molecular weight of 404.66 g/mol, XLogP of 7.59, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 72538140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).