2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid

C14H16O6 — CID 118814100

IUPAC2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cc(C=O)ccc1C(O)C(=O)O
InChIInChI=1S/C14H16O6/c1-2-20-12(16)6-4-10-7-9(8-15)3-5-11(10)13(17)14(18)19/h3,5,7-8,13,17H,2,4,6H2,1H3,(H,18,19)
InChIKeyZPVKQXAWMRDCEE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.11
Rot. Bonds7

About 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid

2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid (PubChem CID 118814100) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
PubChem CID118814100
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cc(C=O)ccc1C(O)C(=O)O
InChIInChI=1S/C14H16O6/c1-2-20-12(16)6-4-10-7-9(8-15)3-5-11(10)13(17)14(18)19/h3,5,7-8,13,17H,2,4,6H2,1H3,(H,18,19)
InChIKeyZPVKQXAWMRDCEE-UHFFFAOYSA-N
XLogP1.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118801741
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119021094
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 118806428
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898254
2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814149

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid (CID 118814100) is 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid is CCOC(=O)CCc1cc(C=O)ccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid?
The InChIKey is ZPVKQXAWMRDCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-2-20-12(16)6-4-10-7-9(8-15)3-5-11(10)13(17)14(18)19/h3,5,7-8,13,17H,2,4,6H2,1H3,(H,18,19).
What are the key properties of 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid?
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118814100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).