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

C25H40O2S — CID 72538138

IUPACethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCC(SCCC)C(=O)OCC
InChIInChI=1S/C25H40O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,19-20,24H,4-6,9,12,15,18,21-23H2,1-3H3
InChIKeyQUZZECXKUDPRHL-UHFFFAOYSA-N
MW404.66 g/mol
LogP7.59
Rot. Bonds17

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

ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate (PubChem CID 72538138) has the molecular formula C25H40O2S and a molecular weight of 404.66 g/mol. Its IUPAC name is ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Nameethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
PubChem CID72538138
Molecular FormulaC25H40O2S
Molecular Weight404.66 g/mol
Exact Mass404.27
IUPAC Nameethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCC(SCCC)C(=O)OCC
InChIInChI=1S/C25H40O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,19-20,24H,4-6,9,12,15,18,21-23H2,1-3H3
InChIKeyQUZZECXKUDPRHL-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate?
The IUPAC name of ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate (CID 72538138) is ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCC(SCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate?
The InChIKey is QUZZECXKUDPRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,19-20,24H,4-6,9,12,15,18,21-23H2,1-3H3.
What are the key properties of ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate?
ethyl 2-propylsulfanylicosa-5,8,11,14,17-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-propylsulfanylicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 72538138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).