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

C22H40OS — CID 59492249

IUPAC(11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(CO)SCC
InChIInChI=1S/C22H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23)24-4-2/h5-6,8-9,11-12,22-23H,3-4,7,10,13-21H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyUEAVXIKPYLZRFN-AGRJPVHOSA-N
MW352.63 g/mol
LogP7.08
Rot. Bonds17

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

(11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol (PubChem CID 59492249) has the molecular formula C22H40OS and a molecular weight of 352.63 g/mol. Its IUPAC name is (11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol.

Molecular Properties

Compound Name(11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol
PubChem CID59492249
Molecular FormulaC22H40OS
Molecular Weight352.63 g/mol
Exact Mass352.28
IUPAC Name(11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(CO)SCC
InChIInChI=1S/C22H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23)24-4-2/h5-6,8-9,11-12,22-23H,3-4,7,10,13-21H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyUEAVXIKPYLZRFN-AGRJPVHOSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.63
LogP ≤ 57.08
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-ethylsulfanylicosa-11,14,17-trien-1-ol?
The IUPAC name of (11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol (CID 59492249) is (11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol.
What is the SMILES notation for (11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol?
The canonical SMILES for (11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(CO)SCC.
What is the InChIKey of (11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol?
The InChIKey is UEAVXIKPYLZRFN-AGRJPVHOSA-N. The full InChI is InChI=1S/C22H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23)24-4-2/h5-6,8-9,11-12,22-23H,3-4,7,10,13-21H2,1-2H3/b6-5-,9-8-,12-11-.
What are the key properties of (11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol?
(11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol has a molecular weight of 352.63 g/mol, XLogP of 7.08, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol is sourced from PubChem (CID 59492249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).