methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate

C23H36O5S — CID 11122752

IUPACmethyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)OC)cc1
InChIInChI=1S/C23H36O5S/c1-3-4-5-6-7-8-9-10-16-27-21-11-13-22(14-12-21)28-18-20(24)19-29-17-15-23(25)26-2/h11-14H,3-10,15-19H2,1-2H3
InChIKeyILLXRGZNLDKUQQ-UHFFFAOYSA-N
MW424.60 g/mol
LogP5.45
Rot. Bonds18

About methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate

methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate (PubChem CID 11122752) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate
PubChem CID11122752
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Namemethyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)OC)cc1
InChIInChI=1S/C23H36O5S/c1-3-4-5-6-7-8-9-10-16-27-21-11-13-22(14-12-21)28-18-20(24)19-29-17-15-23(25)26-2/h11-14H,3-10,15-19H2,1-2H3
InChIKeyILLXRGZNLDKUQQ-UHFFFAOYSA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-butyric acid
CID 10971946
3-[2-Oxo-3-(4-tetradecyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11027021
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-pentanoic acid
CID 11102211
{[2-(4-{2-[(Carboxymethyl)sulfanyl]ethoxy}phenoxy)ethyl]sulfanyl}acetic acid
CID 7314253
3-[3-(4-Decyloxy-phenoxy)-2-hydroxy-propylsulfanyl]-propionic acid
CID 10938543
[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-acetic acid
CID 10992945
3-[3-(2-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 11058680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate (CID 11122752) is methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate is CCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate?
The InChIKey is ILLXRGZNLDKUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5S/c1-3-4-5-6-7-8-9-10-16-27-21-11-13-22(14-12-21)28-18-20(24)19-29-17-15-23(25)26-2/h11-14H,3-10,15-19H2,1-2H3.
What are the key properties of methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate?
methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate has a molecular weight of 424.60 g/mol, XLogP of 5.45, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 11122752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).