2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol

C24H40OS — CID 74830271

IUPAC2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCSC(CC)CO
InChIInChI=1S/C24H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(4-2)23-25/h5-6,8-9,11-12,14-15,17-18,24-25H,3-4,7,10,13,16,19-23H2,1-2H3
InChIKeyKCKIQHADSIAGPJ-UHFFFAOYSA-N
MW376.65 g/mol
LogP7.41
Rot. Bonds17

About 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol

2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol (PubChem CID 74830271) has the molecular formula C24H40OS and a molecular weight of 376.65 g/mol. Its IUPAC name is 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol
PubChem CID74830271
Molecular FormulaC24H40OS
Molecular Weight376.65 g/mol
Exact Mass376.28
IUPAC Name2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCSC(CC)CO
InChIInChI=1S/C24H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(4-2)23-25/h5-6,8-9,11-12,14-15,17-18,24-25H,3-4,7,10,13,16,19-23H2,1-2H3
InChIKeyKCKIQHADSIAGPJ-UHFFFAOYSA-N
XLogP7.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.65
LogP ≤ 57.41
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 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol?
The IUPAC name of 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol (CID 74830271) is 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol.
What is the SMILES notation for 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol?
The canonical SMILES for 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol is CCC=CCC=CCC=CCC=CCC=CCCCCSC(CC)CO.
What is the InChIKey of 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol?
The InChIKey is KCKIQHADSIAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(4-2)23-25/h5-6,8-9,11-12,14-15,17-18,24-25H,3-4,7,10,13,16,19-23H2,1-2H3.
What are the key properties of 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol?
2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol has a molecular weight of 376.65 g/mol, XLogP of 7.41, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosa-5,8,11,14,17-pentaenylsulfanylbutan-1-ol is sourced from PubChem (CID 74830271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).