3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid

C22H34O5S — CID 10873291

IUPAC3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCOc1cccc(OCC(=O)CSCCC(=O)O)c1
InChIInChI=1S/C22H34O5S/c1-2-3-4-5-6-7-8-9-14-26-20-11-10-12-21(16-20)27-17-19(23)18-28-15-13-22(24)25/h10-12,16H,2-9,13-15,17-18H2,1H3,(H,24,25)
InChIKeyHFNBZMDVCUXPEL-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.36
Rot. Bonds18

About 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid

3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid (PubChem CID 10873291) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid
PubChem CID10873291
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCOc1cccc(OCC(=O)CSCCC(=O)O)c1
InChIInChI=1S/C22H34O5S/c1-2-3-4-5-6-7-8-9-14-26-20-11-10-12-21(16-20)27-17-19(23)18-28-15-13-22(24)25/h10-12,16H,2-9,13-15,17-18H2,1H3,(H,24,25)
InChIKeyHFNBZMDVCUXPEL-UHFFFAOYSA-N
XLogP5.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-acetic acid
CID 10992945
3-[3-(2-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 11058680
3-[3-(4-Decyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11761108
3-[3-(4-Hexyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 11089542
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid methyl ester
CID 11122752
3-[3-(4-Ethoxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 11781497

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid (CID 10873291) is 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid is CCCCCCCCCCOc1cccc(OCC(=O)CSCCC(=O)O)c1.
What is the InChIKey of 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid?
The InChIKey is HFNBZMDVCUXPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5S/c1-2-3-4-5-6-7-8-9-14-26-20-11-10-12-21(16-20)27-17-19(23)18-28-15-13-22(24)25/h10-12,16H,2-9,13-15,17-18H2,1H3,(H,24,25).
What are the key properties of 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid?
3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid has a molecular weight of 410.58 g/mol, XLogP of 5.36, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-decoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 10873291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).