3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid

C22H36O5S — CID 10938543

IUPAC3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(O)CSCCC(=O)O)cc1
InChIInChI=1S/C22H36O5S/c1-2-3-4-5-6-7-8-9-15-26-20-10-12-21(13-11-20)27-17-19(23)18-28-16-14-22(24)25/h10-13,19,23H,2-9,14-18H2,1H3,(H,24,25)
InChIKeyGOIVRLCSCPIHRB-UHFFFAOYSA-N
MW412.59 g/mol
LogP5.15
Rot. Bonds18

About 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid

3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid (PubChem CID 10938543) has the molecular formula C22H36O5S and a molecular weight of 412.59 g/mol. Its IUPAC name is 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid
PubChem CID10938543
Molecular FormulaC22H36O5S
Molecular Weight412.59 g/mol
Exact Mass412.23
IUPAC Name3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(O)CSCCC(=O)O)cc1
InChIInChI=1S/C22H36O5S/c1-2-3-4-5-6-7-8-9-15-26-20-10-12-21(13-11-20)27-17-19(23)18-28-16-14-22(24)25/h10-13,19,23H,2-9,14-18H2,1H3,(H,24,25)
InChIKeyGOIVRLCSCPIHRB-UHFFFAOYSA-N
XLogP5.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(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-[2-Carboxyethylsulfanyl-(2-nonoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097576
{[2-(4-{2-[(Carboxymethyl)sulfanyl]ethoxy}phenoxy)ethyl]sulfanyl}acetic acid
CID 7314253
[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 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid (CID 10938543) is 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid is CCCCCCCCCCOc1ccc(OCC(O)CSCCC(=O)O)cc1.
What is the InChIKey of 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid?
The InChIKey is GOIVRLCSCPIHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5S/c1-2-3-4-5-6-7-8-9-15-26-20-10-12-21(13-11-20)27-17-19(23)18-28-16-14-22(24)25/h10-13,19,23H,2-9,14-18H2,1H3,(H,24,25).
What are the key properties of 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid?
3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid has a molecular weight of 412.59 g/mol, XLogP of 5.15, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-decoxyphenoxy)-2-hydroxypropyl]sulfanylpropanoic acid is sourced from PubChem (CID 10938543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).