2-oxo(1,2,3-13C3)propanal

C3H4O2 — CID 71309869

IUPAC2-oxo(1,2,3-13C3)propanal
SMILES[13CH3][13C](=O)[13CH]=O
InChIInChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3/i1+1,2+1,3+1
InChIKeyAIJULSRZWUXGPQ-VMIGTVKRSA-N
MW75.04 g/mol
LogP-0.23
Rot. Bonds1

About 2-oxo(1,2,3-13C3)propanal

2-oxo(1,2,3-13C3)propanal (PubChem CID 71309869) has the molecular formula C3H4O2 and a molecular weight of 75.04 g/mol. Its IUPAC name is 2-oxo(1,2,3-13C3)propanal.

Molecular Properties

Compound Name2-oxo(1,2,3-13C3)propanal
PubChem CID71309869
Molecular FormulaC3H4O2
Molecular Weight75.04 g/mol
Exact Mass75.03
IUPAC Name2-oxo(1,2,3-13C3)propanal
SMILES[13CH3][13C](=O)[13CH]=O
InChIInChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3/i1+1,2+1,3+1
InChIKeyAIJULSRZWUXGPQ-VMIGTVKRSA-N
XLogP-0.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50075.04
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo(1,2,3-13C3)propanal?
The IUPAC name of 2-oxo(1,2,3-13C3)propanal (CID 71309869) is 2-oxo(1,2,3-13C3)propanal.
What is the SMILES notation for 2-oxo(1,2,3-13C3)propanal?
The canonical SMILES for 2-oxo(1,2,3-13C3)propanal is [13CH3][13C](=O)[13CH]=O.
What is the InChIKey of 2-oxo(1,2,3-13C3)propanal?
The InChIKey is AIJULSRZWUXGPQ-VMIGTVKRSA-N. The full InChI is InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3/i1+1,2+1,3+1.
What are the key properties of 2-oxo(1,2,3-13C3)propanal?
2-oxo(1,2,3-13C3)propanal has a molecular weight of 75.04 g/mol, XLogP of -0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo(1,2,3-13C3)propanal is sourced from PubChem (CID 71309869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).