4-ethoxy-3-formylbenzoic acid

C10H10O4 — CID 40655849

IUPAC4-ethoxy-3-formylbenzoic acid
SMILESCCOc1ccc(C(=O)O)cc1C=O
InChIInChI=1S/C10H10O4/c1-2-14-9-4-3-7(10(12)13)5-8(9)6-11/h3-6H,2H2,1H3,(H,12,13)
InChIKeyIXYXWHAFLXYGCT-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.60
Rot. Bonds4

About 4-ethoxy-3-formylbenzoic acid

4-ethoxy-3-formylbenzoic acid (PubChem CID 40655849) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-ethoxy-3-formylbenzoic acid.

Molecular Properties

Compound Name4-ethoxy-3-formylbenzoic acid
PubChem CID40655849
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name4-ethoxy-3-formylbenzoic acid
SMILESCCOc1ccc(C(=O)O)cc1C=O
InChIInChI=1S/C10H10O4/c1-2-14-9-4-3-7(10(12)13)5-8(9)6-11/h3-6H,2H2,1H3,(H,12,13)
InChIKeyIXYXWHAFLXYGCT-UHFFFAOYSA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.60
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-ethoxy-4-formylbenzoic acid
CID 21100742
4-ethoxy-3-[(E)-2-(4-fluorophenyl)ethenyl]benzoic acid
CID 69075311
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606
2-ethoxy-5-sulfanylbenzaldehyde
CID 155017600
(4-ethoxy-3-formylphenyl)-methylborinic acid
CID 89271667
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
4-carboxy-2-formylphenolate
CID 54710110
4-ethoxy-3-ethynylbenzoic acid
CID 138986371
(4-ethoxy-3-formylphenyl)-ethylborinic acid
CID 89271439
4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid
CID 59154492
4-ethoxy-3-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 8898254

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-formylbenzoic acid?
The IUPAC name of 4-ethoxy-3-formylbenzoic acid (CID 40655849) is 4-ethoxy-3-formylbenzoic acid.
What is the SMILES notation for 4-ethoxy-3-formylbenzoic acid?
The canonical SMILES for 4-ethoxy-3-formylbenzoic acid is CCOc1ccc(C(=O)O)cc1C=O.
What is the InChIKey of 4-ethoxy-3-formylbenzoic acid?
The InChIKey is IXYXWHAFLXYGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-2-14-9-4-3-7(10(12)13)5-8(9)6-11/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 4-ethoxy-3-formylbenzoic acid?
4-ethoxy-3-formylbenzoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-formylbenzoic acid is sourced from PubChem (CID 40655849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).