3-butoxy-3-oxopropanoic acid

C7H12O4 — CID 21201188

IUPAC3-butoxy-3-oxopropanoic acid
SMILESCCCCOC(=O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-2-3-4-11-7(10)5-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyGVISTWYZTBOUJA-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.80
Rot. Bonds5

About 3-butoxy-3-oxopropanoic acid

3-butoxy-3-oxopropanoic acid (PubChem CID 21201188) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-butoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butoxy-3-oxopropanoic acid
PubChem CID21201188
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3-butoxy-3-oxopropanoic acid
SMILESCCCCOC(=O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-2-3-4-11-7(10)5-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyGVISTWYZTBOUJA-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butoxy-3-oxopropanoic 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

calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
3-(11-bromoundecoxy)-3-oxopropanoic acid;butane
CID 88669054
3-butylperoxy-3-oxopropanoic acid
CID 87528892
dioctyl propanedioate;titanium
CID 174779164
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
butyl butanoate;hexanedioic acid
CID 175231996
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-3-oxopropanoic acid?
The IUPAC name of 3-butoxy-3-oxopropanoic acid (CID 21201188) is 3-butoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-butoxy-3-oxopropanoic acid?
The canonical SMILES for 3-butoxy-3-oxopropanoic acid is CCCCOC(=O)CC(=O)O.
What is the InChIKey of 3-butoxy-3-oxopropanoic acid?
The InChIKey is GVISTWYZTBOUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-3-4-11-7(10)5-6(8)9/h2-5H2,1H3,(H,8,9).
What are the key properties of 3-butoxy-3-oxopropanoic acid?
3-butoxy-3-oxopropanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-oxopropanoic acid is sourced from PubChem (CID 21201188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).