4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid

C23H36O5S — CID 10971946

IUPAC4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CSCCCC(=O)O)cc1
InChIInChI=1S/C23H36O5S/c1-2-3-4-5-6-7-8-9-16-27-21-12-14-22(15-13-21)28-18-20(24)19-29-17-10-11-23(25)26/h12-15H,2-11,16-19H2,1H3,(H,25,26)
InChIKeyUKTLCBGLKOHSMC-UHFFFAOYSA-N
MW424.60 g/mol
LogP5.75
Rot. Bonds19

About 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid

4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid (PubChem CID 10971946) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid
PubChem CID10971946
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Name4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CSCCCC(=O)O)cc1
InChIInChI=1S/C23H36O5S/c1-2-3-4-5-6-7-8-9-16-27-21-12-14-22(15-13-21)28-18-20(24)19-29-17-10-11-23(25)26/h12-15H,2-11,16-19H2,1H3,(H,25,26)
InChIKeyUKTLCBGLKOHSMC-UHFFFAOYSA-N
XLogP5.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid 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

3-[2-Carboxyethylsulfanyl-(2-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097575
3-[2-Carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097586
3-[3-(3-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10873291
4-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-butyric acid
CID 10894834
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propane-1-sulfinyl]-propionic acid
CID 10895207
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propane-1-sulfonyl]-propionic acid
CID 10928361
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10949632
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-pentanoic acid
CID 11026231
3-[2-Oxo-3-(4-tetradecyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11027021
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-pentanoic acid
CID 11102211
3-[2-Carboxyethylsulfanyl-(2-nonoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097576
{[2-(4-{2-[(Carboxymethyl)sulfanyl]ethoxy}phenoxy)ethyl]sulfanyl}acetic acid
CID 7314253

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid (CID 10971946) is 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid is CCCCCCCCCCOc1ccc(OCC(=O)CSCCCC(=O)O)cc1.
What is the InChIKey of 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid?
The InChIKey is UKTLCBGLKOHSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5S/c1-2-3-4-5-6-7-8-9-16-27-21-12-14-22(15-13-21)28-18-20(24)19-29-17-10-11-23(25)26/h12-15H,2-11,16-19H2,1H3,(H,25,26).
What are the key properties of 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid?
4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid has a molecular weight of 424.60 g/mol, XLogP of 5.75, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylbutanoic acid is sourced from PubChem (CID 10971946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).