3-oxobutanoate

C4H5O3- — CID 6971017

IUPAC3-oxobutanoate
SMILESCC(=O)CC(=O)[O-]
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-M
MW101.08 g/mol
LogP-1.28
Rot. Bonds2

About 3-oxobutanoate

3-oxobutanoate (PubChem CID 6971017) has the molecular formula C4H5O3- and a molecular weight of 101.08 g/mol. Its IUPAC name is 3-oxobutanoate.

Molecular Properties

Compound Name3-oxobutanoate
PubChem CID6971017
Molecular FormulaC4H5O3-
Molecular Weight101.08 g/mol
Exact Mass101.02
IUPAC Name3-oxobutanoate
SMILESCC(=O)CC(=O)[O-]
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-M
XLogP-1.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.08
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoate?
The IUPAC name of 3-oxobutanoate (CID 6971017) is 3-oxobutanoate.
What is the SMILES notation for 3-oxobutanoate?
The canonical SMILES for 3-oxobutanoate is CC(=O)CC(=O)[O-].
What is the InChIKey of 3-oxobutanoate?
The InChIKey is WDJHALXBUFZDSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1.
What are the key properties of 3-oxobutanoate?
3-oxobutanoate has a molecular weight of 101.08 g/mol, XLogP of -1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoate is sourced from PubChem (CID 6971017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).