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

C23H36O6 — CID 10894834

IUPAC4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)COCCCC(=O)O)cc1
InChIInChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-17-28-21-12-14-22(15-13-21)29-19-20(24)18-27-16-10-11-23(25)26/h12-15H,2-11,16-19H2,1H3,(H,25,26)
InChIKeyBREIBMYACDBIAM-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.04
Rot. Bonds19

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

4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid (PubChem CID 10894834) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid
PubChem CID10894834
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)COCCCC(=O)O)cc1
InChIInChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-17-28-21-12-14-22(15-13-21)29-19-20(24)18-27-16-10-11-23(25)26/h12-15H,2-11,16-19H2,1H3,(H,25,26)
InChIKeyBREIBMYACDBIAM-UHFFFAOYSA-N
XLogP5.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid?
The IUPAC name of 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid (CID 10894834) is 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid.
What is the SMILES notation for 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid?
The canonical SMILES for 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid is CCCCCCCCCCOc1ccc(OCC(=O)COCCCC(=O)O)cc1.
What is the InChIKey of 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid?
The InChIKey is BREIBMYACDBIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-17-28-21-12-14-22(15-13-21)29-19-20(24)18-27-16-10-11-23(25)26/h12-15H,2-11,16-19H2,1H3,(H,25,26).
What are the key properties of 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid?
4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid has a molecular weight of 408.54 g/mol, XLogP of 5.04, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-decoxyphenoxy)-2-oxopropoxy]butanoic acid is sourced from PubChem (CID 10894834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).