23-methylsulfonyltricos-14-en-6-one

C24H46O3S — CID 123265839

IUPAC23-methylsulfonyltricos-14-en-6-one
SMILESCCCCCC(=O)CCCCCCCC=CCCCCCCCCS(C)(=O)=O
InChIInChI=1S/C24H46O3S/c1-3-4-18-21-24(25)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-28(2,26)27/h5-6H,3-4,7-23H2,1-2H3
InChIKeyVEBWCNYEVKXNQI-UHFFFAOYSA-N
MW414.70 g/mol
LogP7.20
Rot. Bonds21

About 23-methylsulfonyltricos-14-en-6-one

23-methylsulfonyltricos-14-en-6-one (PubChem CID 123265839) has the molecular formula C24H46O3S and a molecular weight of 414.70 g/mol. Its IUPAC name is 23-methylsulfonyltricos-14-en-6-one.

Molecular Properties

Compound Name23-methylsulfonyltricos-14-en-6-one
PubChem CID123265839
Molecular FormulaC24H46O3S
Molecular Weight414.70 g/mol
Exact Mass414.32
IUPAC Name23-methylsulfonyltricos-14-en-6-one
SMILESCCCCCC(=O)CCCCCCCC=CCCCCCCCCS(C)(=O)=O
InChIInChI=1S/C24H46O3S/c1-3-4-18-21-24(25)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-28(2,26)27/h5-6H,3-4,7-23H2,1-2H3
InChIKeyVEBWCNYEVKXNQI-UHFFFAOYSA-N
XLogP7.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 23-methylsulfonyltricos-14-en-6-one?
The IUPAC name of 23-methylsulfonyltricos-14-en-6-one (CID 123265839) is 23-methylsulfonyltricos-14-en-6-one.
What is the SMILES notation for 23-methylsulfonyltricos-14-en-6-one?
The canonical SMILES for 23-methylsulfonyltricos-14-en-6-one is CCCCCC(=O)CCCCCCCC=CCCCCCCCCS(C)(=O)=O.
What is the InChIKey of 23-methylsulfonyltricos-14-en-6-one?
The InChIKey is VEBWCNYEVKXNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3S/c1-3-4-18-21-24(25)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-28(2,26)27/h5-6H,3-4,7-23H2,1-2H3.
What are the key properties of 23-methylsulfonyltricos-14-en-6-one?
23-methylsulfonyltricos-14-en-6-one has a molecular weight of 414.70 g/mol, XLogP of 7.20, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methylsulfonyltricos-14-en-6-one is sourced from PubChem (CID 123265839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).