2-(oxomethylidene)propanedial

C4H2O3 — CID 71361576

IUPAC2-(oxomethylidene)propanedial
SMILESO=C=C(C=O)C=O
InChIInChI=1S/C4H2O3/c5-1-4(2-6)3-7/h1-2H
InChIKeyOABHLQCCGIGWLQ-UHFFFAOYSA-N
MW98.06 g/mol
LogP-0.86
Rot. Bonds2

About 2-(oxomethylidene)propanedial

2-(oxomethylidene)propanedial (PubChem CID 71361576) has the molecular formula C4H2O3 and a molecular weight of 98.06 g/mol. Its IUPAC name is 2-(oxomethylidene)propanedial.

Molecular Properties

Compound Name2-(oxomethylidene)propanedial
PubChem CID71361576
Molecular FormulaC4H2O3
Molecular Weight98.06 g/mol
Exact Mass98.00
IUPAC Name2-(oxomethylidene)propanedial
SMILESO=C=C(C=O)C=O
InChIInChI=1S/C4H2O3/c5-1-4(2-6)3-7/h1-2H
InChIKeyOABHLQCCGIGWLQ-UHFFFAOYSA-N
XLogP-0.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.06
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-oxoprop-2-enal
CID 18000474
Methylidenepropanedial
CID 19830152
Alltrial
CID 57005079
2-(2-Oxoethenylidene)propanedial
CID 123503923
2-Methyl-4-oxobuta-2,3-dienal
CID 23067315
Prop-1-ene-1,1,2-tricarbaldehyde
CID 140568585
Ethene-1,1,2,2-tetracarbaldehyde
CID 163296647
2-Formyl-3-oxoprop-1-en-1-olate
CID 21633599

Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)propanedial?
The IUPAC name of 2-(oxomethylidene)propanedial (CID 71361576) is 2-(oxomethylidene)propanedial.
What is the SMILES notation for 2-(oxomethylidene)propanedial?
The canonical SMILES for 2-(oxomethylidene)propanedial is O=C=C(C=O)C=O.
What is the InChIKey of 2-(oxomethylidene)propanedial?
The InChIKey is OABHLQCCGIGWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O3/c5-1-4(2-6)3-7/h1-2H.
What are the key properties of 2-(oxomethylidene)propanedial?
2-(oxomethylidene)propanedial has a molecular weight of 98.06 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)propanedial is sourced from PubChem (CID 71361576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).