acetaldehyde;2-oxo(1,2-13C2)propanoate

C5H7O4- — CID 167580573

IUPACacetaldehyde;2-oxo(1,2-13C2)propanoate
SMILESC[13CH]=O.C[13C](=O)[13C](=O)[O-]
InChIInChI=1S/C3H4O3.C2H4O/c1-2(4)3(5)6;1-2-3/h1H3,(H,5,6);2H,1H3/p-1/i2+1,3+1;2+1
InChIKeyHCXIAWQMKMZQOZ-IEWKWOGASA-M
MW134.08 g/mol
LogP-1.47
Rot. Bonds1

About acetaldehyde;2-oxo(1,2-13C2)propanoate

acetaldehyde;2-oxo(1,2-13C2)propanoate (PubChem CID 167580573) has the molecular formula C5H7O4- and a molecular weight of 134.08 g/mol. Its IUPAC name is acetaldehyde;2-oxo(1,2-13C2)propanoate.

Molecular Properties

Compound Nameacetaldehyde;2-oxo(1,2-13C2)propanoate
PubChem CID167580573
Molecular FormulaC5H7O4-
Molecular Weight134.08 g/mol
Exact Mass134.05
IUPAC Nameacetaldehyde;2-oxo(1,2-13C2)propanoate
SMILESC[13CH]=O.C[13C](=O)[13C](=O)[O-]
InChIInChI=1S/C3H4O3.C2H4O/c1-2(4)3(5)6;1-2-3/h1H3,(H,5,6);2H,1H3/p-1/i2+1,3+1;2+1
InChIKeyHCXIAWQMKMZQOZ-IEWKWOGASA-M
XLogP-1.47
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.08
LogP ≤ 5-1.47
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'}

Analyze acetaldehyde;2-oxo(1,2-13C2)propanoate 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

cesium 2-oxopropanoate
CID 23676701
zinc;2-oxopropanoate;trihydrate
CID 18364061
calcium;2-oxopropanoate;trihydrate
CID 18324280
2-oxopropanoate;oxygen(2-);vanadium(4+);acetate
CID 53371459
acetaldehyde;methane;propan-2-one
CID 159068439
2-methylbut-2-enoate
CID 20982153
trisodium;formic acid;oxalate;acetate
CID 163992541
gallium tris((Z)-2-methylbut-2-enoate)
CID 175178881
potassium;sodium;diacetate
CID 21470705
potassium;methanol;acetate
CID 87290228
potassium;dichlorocopper;acetate
CID 87846781
dizinc;acetate;formate
CID 23296678

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-oxo(1,2-13C2)propanoate?
The IUPAC name of acetaldehyde;2-oxo(1,2-13C2)propanoate (CID 167580573) is acetaldehyde;2-oxo(1,2-13C2)propanoate.
What is the SMILES notation for acetaldehyde;2-oxo(1,2-13C2)propanoate?
The canonical SMILES for acetaldehyde;2-oxo(1,2-13C2)propanoate is C[13CH]=O.C[13C](=O)[13C](=O)[O-].
What is the InChIKey of acetaldehyde;2-oxo(1,2-13C2)propanoate?
The InChIKey is HCXIAWQMKMZQOZ-IEWKWOGASA-M. The full InChI is InChI=1S/C3H4O3.C2H4O/c1-2(4)3(5)6;1-2-3/h1H3,(H,5,6);2H,1H3/p-1/i2+1,3+1;2+1.
What are the key properties of acetaldehyde;2-oxo(1,2-13C2)propanoate?
acetaldehyde;2-oxo(1,2-13C2)propanoate has a molecular weight of 134.08 g/mol, XLogP of -1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-oxo(1,2-13C2)propanoate is sourced from PubChem (CID 167580573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).