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

C21H34OS — CID 59492233

IUPAC(4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-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)SC
InChIInChI=1S/C21H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h4-5,7-8,10-11,13-14,17-18,21-22H,3,6,9,12,15-16,19-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,18-17+
InChIKeyWRPGHMLSSXWVDG-MZESORTBSA-N
MW334.57 g/mol
LogP6.24
Rot. Bonds14

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

(4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol (PubChem CID 59492233) has the molecular formula C21H34OS and a molecular weight of 334.57 g/mol. Its IUPAC name is (4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol.

Molecular Properties

Compound Name(4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol
PubChem CID59492233
Molecular FormulaC21H34OS
Molecular Weight334.57 g/mol
Exact Mass334.23
IUPAC Name(4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-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)SC
InChIInChI=1S/C21H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h4-5,7-8,10-11,13-14,17-18,21-22H,3,6,9,12,15-16,19-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,18-17+
InChIKeyWRPGHMLSSXWVDG-MZESORTBSA-N
XLogP6.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.24
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-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The IUPAC name of (4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol (CID 59492233) is (4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol.
What is the SMILES notation for (4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The canonical SMILES for (4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-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)SC.
What is the InChIKey of (4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The InChIKey is WRPGHMLSSXWVDG-MZESORTBSA-N. The full InChI is InChI=1S/C21H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h4-5,7-8,10-11,13-14,17-18,21-22H,3,6,9,12,15-16,19-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,18-17+.
What are the key properties of (4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
(4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol has a molecular weight of 334.57 g/mol, XLogP of 6.24, 14 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-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol is sourced from PubChem (CID 59492233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).