3-(4-ethoxy-3-formylphenyl)propanoic acid

C12H14O4 — CID 138986606

IUPAC3-(4-ethoxy-3-formylphenyl)propanoic acid
SMILESCCOc1ccc(CCC(=O)O)cc1C=O
InChIInChI=1S/C12H14O4/c1-2-16-11-5-3-9(4-6-12(14)15)7-10(11)8-13/h3,5,7-8H,2,4,6H2,1H3,(H,14,15)
InChIKeyATGOEUMACJTDAD-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.91
Rot. Bonds6

About 3-(4-ethoxy-3-formylphenyl)propanoic acid

3-(4-ethoxy-3-formylphenyl)propanoic acid (PubChem CID 138986606) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(4-ethoxy-3-formylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-3-formylphenyl)propanoic acid
PubChem CID138986606
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(4-ethoxy-3-formylphenyl)propanoic acid
SMILESCCOc1ccc(CCC(=O)O)cc1C=O
InChIInChI=1S/C12H14O4/c1-2-16-11-5-3-9(4-6-12(14)15)7-10(11)8-13/h3,5,7-8H,2,4,6H2,1H3,(H,14,15)
InChIKeyATGOEUMACJTDAD-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-formyl-4-trimethylsilyloxyphenyl)propanoic acid
CID 167737995
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
4-ethoxy-3-formylbenzoic acid
CID 40655849
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
3-(3-amino-4-butoxyphenyl)propanoic acid
CID 82152584
2-ethoxy-5-sulfanylbenzaldehyde
CID 155017600

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-formylphenyl)propanoic acid?
The IUPAC name of 3-(4-ethoxy-3-formylphenyl)propanoic acid (CID 138986606) is 3-(4-ethoxy-3-formylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-ethoxy-3-formylphenyl)propanoic acid?
The canonical SMILES for 3-(4-ethoxy-3-formylphenyl)propanoic acid is CCOc1ccc(CCC(=O)O)cc1C=O.
What is the InChIKey of 3-(4-ethoxy-3-formylphenyl)propanoic acid?
The InChIKey is ATGOEUMACJTDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-16-11-5-3-9(4-6-12(14)15)7-10(11)8-13/h3,5,7-8H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 3-(4-ethoxy-3-formylphenyl)propanoic acid?
3-(4-ethoxy-3-formylphenyl)propanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-formylphenyl)propanoic acid is sourced from PubChem (CID 138986606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).