ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate

C25H40O2S — CID 59187786

IUPACethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(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/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyQUZZECXKUDPRHL-NEUKSRIFSA-N
MW404.66 g/mol
LogP7.59
Rot. Bonds17

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

ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate (PubChem CID 59187786) has the molecular formula C25H40O2S and a molecular weight of 404.66 g/mol. Its IUPAC name is ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Nameethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
PubChem CID59187786
Molecular FormulaC25H40O2S
Molecular Weight404.66 g/mol
Exact Mass404.27
IUPAC Nameethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(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/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyQUZZECXKUDPRHL-NEUKSRIFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate?
The IUPAC name of ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate (CID 59187786) is ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(SCCC)C(=O)OCC.
What is the InChIKey of ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate?
The InChIKey is QUZZECXKUDPRHL-NEUKSRIFSA-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/b8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate?
ethyl (5Z,8Z,11Z,14Z,17Z)-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 (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 59187786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).