6-octadecylsulfanylhexa-2,4-diyn-1-ol

C24H42OS — CID 101072245

IUPAC6-octadecylsulfanylhexa-2,4-diyn-1-ol
SMILESCCCCCCCCCCCCCCCCCCSCC#CC#CCO
InChIInChI=1S/C24H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-24-21-18-16-19-22-25/h25H,2-15,17,20,22-24H2,1H3
InChIKeyOQTMFPXPFJEWEM-UHFFFAOYSA-N
MW378.67 g/mol
LogP6.98
Rot. Bonds18

About 6-octadecylsulfanylhexa-2,4-diyn-1-ol

6-octadecylsulfanylhexa-2,4-diyn-1-ol (PubChem CID 101072245) has the molecular formula C24H42OS and a molecular weight of 378.67 g/mol. Its IUPAC name is 6-octadecylsulfanylhexa-2,4-diyn-1-ol.

Molecular Properties

Compound Name6-octadecylsulfanylhexa-2,4-diyn-1-ol
PubChem CID101072245
Molecular FormulaC24H42OS
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Name6-octadecylsulfanylhexa-2,4-diyn-1-ol
SMILESCCCCCCCCCCCCCCCCCCSCC#CC#CCO
InChIInChI=1S/C24H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-24-21-18-16-19-22-25/h25H,2-15,17,20,22-24H2,1H3
InChIKeyOQTMFPXPFJEWEM-UHFFFAOYSA-N
XLogP6.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-octadecylsulfanylhexa-2,4-diyn-1-ol?
The IUPAC name of 6-octadecylsulfanylhexa-2,4-diyn-1-ol (CID 101072245) is 6-octadecylsulfanylhexa-2,4-diyn-1-ol.
What is the SMILES notation for 6-octadecylsulfanylhexa-2,4-diyn-1-ol?
The canonical SMILES for 6-octadecylsulfanylhexa-2,4-diyn-1-ol is CCCCCCCCCCCCCCCCCCSCC#CC#CCO.
What is the InChIKey of 6-octadecylsulfanylhexa-2,4-diyn-1-ol?
The InChIKey is OQTMFPXPFJEWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-24-21-18-16-19-22-25/h25H,2-15,17,20,22-24H2,1H3.
What are the key properties of 6-octadecylsulfanylhexa-2,4-diyn-1-ol?
6-octadecylsulfanylhexa-2,4-diyn-1-ol has a molecular weight of 378.67 g/mol, XLogP of 6.98, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecylsulfanylhexa-2,4-diyn-1-ol is sourced from PubChem (CID 101072245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).