3-oxo-3-(4-propoxyphenyl)propanoic acid

C12H14O4 — CID 170886903

IUPAC3-oxo-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(=O)CC(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-7-16-10-5-3-9(4-6-10)11(13)8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyXGDBDEMWUHMOSI-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.13
Rot. Bonds6

About 3-oxo-3-(4-propoxyphenyl)propanoic acid

3-oxo-3-(4-propoxyphenyl)propanoic acid (PubChem CID 170886903) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-oxo-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(4-propoxyphenyl)propanoic acid
PubChem CID170886903
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-oxo-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(=O)CC(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-7-16-10-5-3-9(4-6-10)11(13)8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyXGDBDEMWUHMOSI-UHFFFAOYSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
1-(4-propoxyphenyl)-2-(propylamino)ethanone
CID 82101916
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
2-(pentylamino)-1-(4-propoxyphenyl)ethanone
CID 82101921
2-(tert-butylamino)-1-(4-propoxyphenyl)ethanone
CID 82101917
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium
CID 68742952
1-(furan-2-yl)-3-(4-propoxyphenyl)propane-1,3-dione
CID 43321190
3-(4-propanoylphenoxy)propanoic acid
CID 3050237

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-oxo-3-(4-propoxyphenyl)propanoic acid (CID 170886903) is 3-oxo-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-oxo-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(=O)CC(=O)O)cc1.
What is the InChIKey of 3-oxo-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is XGDBDEMWUHMOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-7-16-10-5-3-9(4-6-10)11(13)8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 3-oxo-3-(4-propoxyphenyl)propanoic acid?
3-oxo-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 170886903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).