3-dodecylsulfanylpropyl 3-oxobutanoate

C19H36O3S — CID 54535816

IUPAC3-dodecylsulfanylpropyl 3-oxobutanoate
SMILESCCCCCCCCCCCCSCCCOC(=O)CC(C)=O
InChIInChI=1S/C19H36O3S/c1-3-4-5-6-7-8-9-10-11-12-15-23-16-13-14-22-19(21)17-18(2)20/h3-17H2,1-2H3
InChIKeyYZRWTVCLSQSOAH-UHFFFAOYSA-N
MW344.56 g/mol
LogP5.55
Rot. Bonds17

About 3-dodecylsulfanylpropyl 3-oxobutanoate

3-dodecylsulfanylpropyl 3-oxobutanoate (PubChem CID 54535816) has the molecular formula C19H36O3S and a molecular weight of 344.56 g/mol. Its IUPAC name is 3-dodecylsulfanylpropyl 3-oxobutanoate.

Molecular Properties

Compound Name3-dodecylsulfanylpropyl 3-oxobutanoate
PubChem CID54535816
Molecular FormulaC19H36O3S
Molecular Weight344.56 g/mol
Exact Mass344.24
IUPAC Name3-dodecylsulfanylpropyl 3-oxobutanoate
SMILESCCCCCCCCCCCCSCCCOC(=O)CC(C)=O
InChIInChI=1S/C19H36O3S/c1-3-4-5-6-7-8-9-10-11-12-15-23-16-13-14-22-19(21)17-18(2)20/h3-17H2,1-2H3
InChIKeyYZRWTVCLSQSOAH-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.56
LogP ≤ 55.55
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 3-dodecylsulfanylpropyl 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

Related Compounds

Diethyl 2,2'-sulfanediylbis(3-oxobutanoate)
CID 230857
Ethyl 4-(ethylsulfanyl)-3-oxobutanoate
CID 54370992
Ethyl 4-((7-((4-ethoxy-4-oxobutyl)thio)-4-oxoheptyl)thio)butanoate
CID 373747
Bis(ethoxycarbonylacetylmethyl) sulfide
CID 121010469
Methyl 5-thia-octadecanoate
CID 15775253
Ethyl 4-(tert-butylthio)-3-oxobutanoate
CID 10465978
Ethyl 2-ethylsulfanyl-3-oxobutanoate
CID 10511894
Ethyl 3-oxo-2-propan-2-ylsulfanylbutanoate
CID 10703390
Ethyl 3-dodecylsulfanylpropanoate
CID 14401139
3-[3-(3-Oxobutanoyloxy)propylsulfanyl]propyl 3-oxobutanoate
CID 18350408
Methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate
CID 18667866
Ethyl 3-(hexadecylthio)propanoate
CID 19764352

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanylpropyl 3-oxobutanoate?
The IUPAC name of 3-dodecylsulfanylpropyl 3-oxobutanoate (CID 54535816) is 3-dodecylsulfanylpropyl 3-oxobutanoate.
What is the SMILES notation for 3-dodecylsulfanylpropyl 3-oxobutanoate?
The canonical SMILES for 3-dodecylsulfanylpropyl 3-oxobutanoate is CCCCCCCCCCCCSCCCOC(=O)CC(C)=O.
What is the InChIKey of 3-dodecylsulfanylpropyl 3-oxobutanoate?
The InChIKey is YZRWTVCLSQSOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3S/c1-3-4-5-6-7-8-9-10-11-12-15-23-16-13-14-22-19(21)17-18(2)20/h3-17H2,1-2H3.
What are the key properties of 3-dodecylsulfanylpropyl 3-oxobutanoate?
3-dodecylsulfanylpropyl 3-oxobutanoate has a molecular weight of 344.56 g/mol, XLogP of 5.55, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanylpropyl 3-oxobutanoate is sourced from PubChem (CID 54535816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).