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

C23H38OS — CID 59492229

IUPAC(4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-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)SCCC
InChIInChI=1S/C23H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h5-6,8-9,11-12,14-15,18-19,23-24H,3-4,7,10,13,16-17,20-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+
InChIKeyWLEFATDCWMJSJC-FIVJYPHISA-N
MW362.62 g/mol
LogP7.02
Rot. Bonds16

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

(4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol (PubChem CID 59492229) has the molecular formula C23H38OS and a molecular weight of 362.62 g/mol. Its IUPAC name is (4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol.

Molecular Properties

Compound Name(4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol
PubChem CID59492229
Molecular FormulaC23H38OS
Molecular Weight362.62 g/mol
Exact Mass362.26
IUPAC Name(4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-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)SCCC
InChIInChI=1S/C23H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h5-6,8-9,11-12,14-15,18-19,23-24H,3-4,7,10,13,16-17,20-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+
InChIKeyWLEFATDCWMJSJC-FIVJYPHISA-N
XLogP7.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.62
LogP ≤ 57.02
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-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The IUPAC name of (4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol (CID 59492229) is (4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol.
What is the SMILES notation for (4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The canonical SMILES for (4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-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)SCCC.
What is the InChIKey of (4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
The InChIKey is WLEFATDCWMJSJC-FIVJYPHISA-N. The full InChI is InChI=1S/C23H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h5-6,8-9,11-12,14-15,18-19,23-24H,3-4,7,10,13,16-17,20-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+.
What are the key properties of (4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol?
(4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol has a molecular weight of 362.62 g/mol, XLogP of 7.02, 16 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-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol is sourced from PubChem (CID 59492229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).