ethyl 4-octadecylsulfanyl-3-oxobutanoate

C24H46O3S — CID 19968695

IUPACethyl 4-octadecylsulfanyl-3-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCSCC(=O)CC(=O)OCC
InChIInChI=1S/C24H46O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-23(25)21-24(26)27-4-2/h3-22H2,1-2H3
InChIKeyFLZMAAXDWGHXQY-UHFFFAOYSA-N
MW414.70 g/mol
LogP7.50
Rot. Bonds22

About ethyl 4-octadecylsulfanyl-3-oxobutanoate

ethyl 4-octadecylsulfanyl-3-oxobutanoate (PubChem CID 19968695) has the molecular formula C24H46O3S and a molecular weight of 414.70 g/mol. Its IUPAC name is ethyl 4-octadecylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-octadecylsulfanyl-3-oxobutanoate
PubChem CID19968695
Molecular FormulaC24H46O3S
Molecular Weight414.70 g/mol
Exact Mass414.32
IUPAC Nameethyl 4-octadecylsulfanyl-3-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCSCC(=O)CC(=O)OCC
InChIInChI=1S/C24H46O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-23(25)21-24(26)27-4-2/h3-22H2,1-2H3
InChIKeyFLZMAAXDWGHXQY-UHFFFAOYSA-N
XLogP7.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-octadecylsulfanyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-octadecylsulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-octadecylsulfanyl-3-oxobutanoate (CID 19968695) is ethyl 4-octadecylsulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-octadecylsulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-octadecylsulfanyl-3-oxobutanoate is CCCCCCCCCCCCCCCCCCSCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-octadecylsulfanyl-3-oxobutanoate?
The InChIKey is FLZMAAXDWGHXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-23(25)21-24(26)27-4-2/h3-22H2,1-2H3.
What are the key properties of ethyl 4-octadecylsulfanyl-3-oxobutanoate?
ethyl 4-octadecylsulfanyl-3-oxobutanoate has a molecular weight of 414.70 g/mol, XLogP of 7.50, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-octadecylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 19968695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).