3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid

C22H34O6 — CID 11112018

IUPAC3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)COCCC(=O)O)cc1
InChIInChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-15-27-20-10-12-21(13-11-20)28-18-19(23)17-26-16-14-22(24)25/h10-13H,2-9,14-18H2,1H3,(H,24,25)
InChIKeyXANZGGLVNKUDQP-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.65
Rot. Bonds18

About 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid

3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid (PubChem CID 11112018) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid
PubChem CID11112018
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)COCCC(=O)O)cc1
InChIInChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-15-27-20-10-12-21(13-11-20)28-18-19(23)17-26-16-14-22(24)25/h10-13H,2-9,14-18H2,1H3,(H,24,25)
InChIKeyXANZGGLVNKUDQP-UHFFFAOYSA-N
XLogP4.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.65
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
2-(4-Hydroxy-phenoxy)-propionic acid
CID 101182
Hydroxyphenoxy propionic acid
CID 179741
4-Methoxyphenoxyacetic acid
CID 74649
Propanoic acid, 2-(4-hydroxyphenoxy)-, ethyl ester
CID 3017597
3-Phenoxypropionic acid
CID 81596
Methyl 2-(4-hydroxyphenoxy)acetate
CID 602731
1,4-Phenylenedioxydiacetic acid
CID 75251
Methyl (R)-2-(4-hydroxyphenoxy)propionate
CID 2733752
4-Ethoxyphenoxyacetic acid
CID 79233
3-(4-Methoxyphenoxy)propionic acid
CID 290478
Ethyl 2-(4-hydroxyphenoxy)acetate
CID 13187337

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid?
The IUPAC name of 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid (CID 11112018) is 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid.
What is the SMILES notation for 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid?
The canonical SMILES for 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid is CCCCCCCCCCOc1ccc(OCC(=O)COCCC(=O)O)cc1.
What is the InChIKey of 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid?
The InChIKey is XANZGGLVNKUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-15-27-20-10-12-21(13-11-20)28-18-19(23)17-26-16-14-22(24)25/h10-13H,2-9,14-18H2,1H3,(H,24,25).
What are the key properties of 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid?
3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid has a molecular weight of 394.51 g/mol, XLogP of 4.65, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-decoxyphenoxy)-2-oxopropoxy]propanoic acid is sourced from PubChem (CID 11112018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).