2-(4-formylphenoxy)-3-methoxypropanoic acid

C11H12O5 — CID 103224047

IUPAC2-(4-formylphenoxy)-3-methoxypropanoic acid
SMILESCOCC(Oc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C11H12O5/c1-15-7-10(11(13)14)16-9-4-2-8(6-12)3-5-9/h2-6,10H,7H2,1H3,(H,13,14)
InChIKeyNIRGSYFJCCURRO-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.98
Rot. Bonds6

About 2-(4-formylphenoxy)-3-methoxypropanoic acid

2-(4-formylphenoxy)-3-methoxypropanoic acid (PubChem CID 103224047) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-(4-formylphenoxy)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4-formylphenoxy)-3-methoxypropanoic acid
PubChem CID103224047
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-(4-formylphenoxy)-3-methoxypropanoic acid
SMILESCOCC(Oc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C11H12O5/c1-15-7-10(11(13)14)16-9-4-2-8(6-12)3-5-9/h2-6,10H,7H2,1H3,(H,13,14)
InChIKeyNIRGSYFJCCURRO-UHFFFAOYSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenoxy)-3-methoxypropanoic acid?
The IUPAC name of 2-(4-formylphenoxy)-3-methoxypropanoic acid (CID 103224047) is 2-(4-formylphenoxy)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4-formylphenoxy)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4-formylphenoxy)-3-methoxypropanoic acid is COCC(Oc1ccc(C=O)cc1)C(=O)O.
What is the InChIKey of 2-(4-formylphenoxy)-3-methoxypropanoic acid?
The InChIKey is NIRGSYFJCCURRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-15-7-10(11(13)14)16-9-4-2-8(6-12)3-5-9/h2-6,10H,7H2,1H3,(H,13,14).
What are the key properties of 2-(4-formylphenoxy)-3-methoxypropanoic acid?
2-(4-formylphenoxy)-3-methoxypropanoic acid has a molecular weight of 224.21 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenoxy)-3-methoxypropanoic acid is sourced from PubChem (CID 103224047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).