(1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol

C24H38OS — CID 141214093

IUPAC(1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)SCC
InChIInChI=1S/C24H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25)26-4-2/h13-23,25H,3-12H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+
InChIKeyQRJWLUSYHMIGQI-GNIIKOPDSA-N
MW374.63 g/mol
LogP8.45
Rot. Bonds16

About (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol

(1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol (PubChem CID 141214093) has the molecular formula C24H38OS and a molecular weight of 374.63 g/mol. Its IUPAC name is (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol.

Molecular Properties

Compound Name(1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
PubChem CID141214093
Molecular FormulaC24H38OS
Molecular Weight374.63 g/mol
Exact Mass374.26
IUPAC Name(1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)SCC
InChIInChI=1S/C24H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25)26-4-2/h13-23,25H,3-12H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+
InChIKeyQRJWLUSYHMIGQI-GNIIKOPDSA-N
XLogP8.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol
CID 42629848
2-[(Z)-octadec-9-enyl]sulfanylethanol
CID 51032741
2-Octadeca-2,6,9,12,15-pentaenylsulfanylethanol
CID 74830270
2-Octadec-9-enylsulfanylethanol
CID 75601405
2-[(Z)-1-sulfanylheptadec-8-enyl]sulfanylethanol
CID 88428738
1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol
CID 138614062
(1Z,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol
CID 140155830
(1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol
CID 140553847
(1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol
CID 140553850
(1E,3E,5E,7E,9E)-2-ethylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
CID 141214088
(1Z,3E,5E,7E,9E,11E)-2-methylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
CID 141214089
(1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
CID 141214090

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol?
The IUPAC name of (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol (CID 141214093) is (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol.
What is the SMILES notation for (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol?
The canonical SMILES for (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol is CCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)SCC.
What is the InChIKey of (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol?
The InChIKey is QRJWLUSYHMIGQI-GNIIKOPDSA-N. The full InChI is InChI=1S/C24H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25)26-4-2/h13-23,25H,3-12H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+.
What are the key properties of (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol?
(1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol has a molecular weight of 374.63 g/mol, XLogP of 8.45, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol is sourced from PubChem (CID 141214093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).