1-oxopropan-2-yl 2-oxoacetate

C5H6O4 — CID 129299934

IUPAC1-oxopropan-2-yl 2-oxoacetate
SMILESCC(C=O)OC(=O)C=O
InChIInChI=1S/C5H6O4/c1-4(2-6)9-5(8)3-7/h2-4H,1H3
InChIKeyJMCWRCYZXHZREV-UHFFFAOYSA-N
MW130.10 g/mol
LogP-0.68
Rot. Bonds3

About 1-oxopropan-2-yl 2-oxoacetate

1-oxopropan-2-yl 2-oxoacetate (PubChem CID 129299934) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 1-oxopropan-2-yl 2-oxoacetate.

Molecular Properties

Compound Name1-oxopropan-2-yl 2-oxoacetate
PubChem CID129299934
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name1-oxopropan-2-yl 2-oxoacetate
SMILESCC(C=O)OC(=O)C=O
InChIInChI=1S/C5H6O4/c1-4(2-6)9-5(8)3-7/h2-4H,1H3
InChIKeyJMCWRCYZXHZREV-UHFFFAOYSA-N
XLogP-0.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Acetyloxy)propanal
CID 90728
[(2R)-1-oxopropan-2-yl] acetate
CID 10877088
Isopropyl glyoxylate
CID 10920483
Propanal, 2-(acetyloxy)-, (2S)-
CID 10975463
2-Oxopropyl oxoacetate
CID 12625922
1-Oxobutan-2-yl acetate
CID 13033921
Propanal propanoate
CID 13059336
Acetaldehyde propanoate
CID 14759390
Ethyl 2,3-dioxopropanoate
CID 22381079
Acetaldehyde pyruvate
CID 87383810
Ethyl 2-formyloxypropanoate
CID 14104142
1-Oxopropan-2-yl 2,2,2-trifluoroacetate
CID 123386049

Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yl 2-oxoacetate?
The IUPAC name of 1-oxopropan-2-yl 2-oxoacetate (CID 129299934) is 1-oxopropan-2-yl 2-oxoacetate.
What is the SMILES notation for 1-oxopropan-2-yl 2-oxoacetate?
The canonical SMILES for 1-oxopropan-2-yl 2-oxoacetate is CC(C=O)OC(=O)C=O.
What is the InChIKey of 1-oxopropan-2-yl 2-oxoacetate?
The InChIKey is JMCWRCYZXHZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c1-4(2-6)9-5(8)3-7/h2-4H,1H3.
What are the key properties of 1-oxopropan-2-yl 2-oxoacetate?
1-oxopropan-2-yl 2-oxoacetate has a molecular weight of 130.10 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yl 2-oxoacetate is sourced from PubChem (CID 129299934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).