3-methoxy-3-oxopropanoic acid

C4H6O4 — CID 538366

IUPAC3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)CC(=O)O
InChIInChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
InChIKeyPBVZQAXFSQKDKK-UHFFFAOYSA-N
MW118.09 g/mol
LogP-0.37
Rot. Bonds2

About 3-methoxy-3-oxopropanoic acid

3-methoxy-3-oxopropanoic acid (PubChem CID 538366) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-3-oxopropanoic acid
PubChem CID538366
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)CC(=O)O
InChIInChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
InChIKeyPBVZQAXFSQKDKK-UHFFFAOYSA-N
XLogP-0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methylmalonic Acid
CID 487
Malonic Acid
CID 867
Dimethyl malonate
CID 7943
Monoethyl malonate
CID 70615
3-Methoxypropionic acid
CID 134442
3-Methoxy-2-methyl-3-oxopropanoic acid
CID 300693
(2H2)Malonic (2H2)acid
CID 123087
Potassium methyl malonate
CID 2724687
Methyl-d3-malonic acid
CID 10820511
3-(Acetyloxy)propanoic acid
CID 12647151
(1,3-~13~C_2_)Propanedioic acid
CID 16213460
3-Ethoxy-2-fluoro-3-oxopropanoic acid
CID 13350490

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-3-oxopropanoic acid (CID 538366) is 3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-3-oxopropanoic acid is COC(=O)CC(=O)O.
What is the InChIKey of 3-methoxy-3-oxopropanoic acid?
The InChIKey is PBVZQAXFSQKDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6).
What are the key properties of 3-methoxy-3-oxopropanoic acid?
3-methoxy-3-oxopropanoic acid has a molecular weight of 118.09 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 538366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).