2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

C13H14O6 — CID 118833423

IUPAC2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCOC(=O)CCc1cc(C(O)C(=O)O)ccc1C=O
InChIInChI=1S/C13H14O6/c1-19-11(15)5-4-8-6-9(12(16)13(17)18)2-3-10(8)7-14/h2-3,6-7,12,16H,4-5H2,1H3,(H,17,18)
InChIKeyLQSYJHLTAVMWEV-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.72
Rot. Bonds6

About 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118833423) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID118833423
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCOC(=O)CCc1cc(C(O)C(=O)O)ccc1C=O
InChIInChI=1S/C13H14O6/c1-19-11(15)5-4-8-6-9(12(16)13(17)18)2-3-10(8)7-14/h2-3,6-7,12,16H,4-5H2,1H3,(H,17,18)
InChIKeyLQSYJHLTAVMWEV-UHFFFAOYSA-N
XLogP0.72
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
methyl 3-(2-formyl-4-methoxyphenyl)propanoate
CID 87139942
2-hydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 135740859
2-[3-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 134657212
2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 118806428
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118804403
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260
methyl 3-(4-formylphenyl)propanoate
CID 11063253
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
3-(2-formyl-5-hydroxyphenyl)propanoic acid
CID 117284284
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507

Frequently Asked Questions

What is the IUPAC name of 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 118833423) is 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is COC(=O)CCc1cc(C(O)C(=O)O)ccc1C=O.
What is the InChIKey of 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is LQSYJHLTAVMWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-19-11(15)5-4-8-6-9(12(16)13(17)18)2-3-10(8)7-14/h2-3,6-7,12,16H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 266.25 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118833423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).