(11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol

C21H38OS — CID 59492254

IUPAC(11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(CO)SC
InChIInChI=1S/C21H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h4-5,7-8,10-11,21-22H,3,6,9,12-20H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyKBLWIDJLKNKFQY-YSTUJMKBSA-N
MW338.60 g/mol
LogP6.69
Rot. Bonds16

About (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol

(11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol (PubChem CID 59492254) has the molecular formula C21H38OS and a molecular weight of 338.60 g/mol. Its IUPAC name is (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol.

Molecular Properties

Compound Name(11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol
PubChem CID59492254
Molecular FormulaC21H38OS
Molecular Weight338.60 g/mol
Exact Mass338.26
IUPAC Name(11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(CO)SC
InChIInChI=1S/C21H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h4-5,7-8,10-11,21-22H,3,6,9,12-20H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyKBLWIDJLKNKFQY-YSTUJMKBSA-N
XLogP6.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 56.69
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 (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol?
The IUPAC name of (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol (CID 59492254) is (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol.
What is the SMILES notation for (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol?
The canonical SMILES for (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(CO)SC.
What is the InChIKey of (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol?
The InChIKey is KBLWIDJLKNKFQY-YSTUJMKBSA-N. The full InChI is InChI=1S/C21H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h4-5,7-8,10-11,21-22H,3,6,9,12-20H2,1-2H3/b5-4-,8-7-,11-10-.
What are the key properties of (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol?
(11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol has a molecular weight of 338.60 g/mol, XLogP of 6.69, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol is sourced from PubChem (CID 59492254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).