3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid

C18H26O5S — CID 11089542

IUPAC3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid
SMILESCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C18H26O5S/c1-2-3-4-5-11-22-16-6-8-17(9-7-16)23-13-15(19)14-24-12-10-18(20)21/h6-9H,2-5,10-14H2,1H3,(H,20,21)
InChIKeyQBWVDCUWYFPTCE-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.80
Rot. Bonds14

About 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid

3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid (PubChem CID 11089542) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid
PubChem CID11089542
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid
SMILESCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C18H26O5S/c1-2-3-4-5-11-22-16-6-8-17(9-7-16)23-13-15(19)14-24-12-10-18(20)21/h6-9H,2-5,10-14H2,1H3,(H,20,21)
InChIKeyQBWVDCUWYFPTCE-UHFFFAOYSA-N
XLogP3.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.80
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

2-(4-Methoxyphenoxy)propanoic acid
CID 151199
4-(4-Ethoxyphenoxy)butanoic acid
CID 2392387
Butyl 2-(4-hydroxyphenoxy)propanoate
CID 12919928
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid (CID 11089542) is 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid is CCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1.
What is the InChIKey of 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid?
The InChIKey is QBWVDCUWYFPTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5S/c1-2-3-4-5-11-22-16-6-8-17(9-7-16)23-13-15(19)14-24-12-10-18(20)21/h6-9H,2-5,10-14H2,1H3,(H,20,21).
What are the key properties of 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid?
3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid has a molecular weight of 354.47 g/mol, XLogP of 3.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hexoxyphenoxy)-2-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 11089542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).