(4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol

C22H36OS — CID 25122614

IUPAC(4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(CO)SCC
InChIInChI=1S/C22H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23)24-4-2/h5-6,8-9,11-12,14-15,18-19,22-23H,3-4,7,10,13,16-17,20-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+
InChIKeyIDGWWJQLBBSJMR-FIVJYPHISA-N
MW348.60 g/mol
LogP6.63
Rot. Bonds15

About (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol

(4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol (PubChem CID 25122614) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol.

Molecular Properties

Compound Name(4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol
PubChem CID25122614
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(CO)SCC
InChIInChI=1S/C22H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23)24-4-2/h5-6,8-9,11-12,14-15,18-19,22-23H,3-4,7,10,13,16-17,20-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+
InChIKeyIDGWWJQLBBSJMR-FIVJYPHISA-N
XLogP6.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The IUPAC name of (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol (CID 25122614) is (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol.
What is the SMILES notation for (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The canonical SMILES for (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol is CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CC(CO)SCC.
What is the InChIKey of (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The InChIKey is IDGWWJQLBBSJMR-FIVJYPHISA-N. The full InChI is InChI=1S/C22H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23)24-4-2/h5-6,8-9,11-12,14-15,18-19,22-23H,3-4,7,10,13,16-17,20-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+.
What are the key properties of (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
(4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol has a molecular weight of 348.60 g/mol, XLogP of 6.63, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol is sourced from PubChem (CID 25122614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).