2-(2-oxoethenylidene)propanedial

C5H2O3 — CID 123503923

IUPAC2-(2-oxoethenylidene)propanedial
SMILESO=C=C=C(C=O)C=O
InChIInChI=1S/C5H2O3/c6-2-1-5(3-7)4-8/h3-4H
InChIKeyZBZHCJQAHVAGOO-UHFFFAOYSA-N
MW110.07 g/mol
LogP-0.70
Rot. Bonds2

About 2-(2-oxoethenylidene)propanedial

2-(2-oxoethenylidene)propanedial (PubChem CID 123503923) has the molecular formula C5H2O3 and a molecular weight of 110.07 g/mol. Its IUPAC name is 2-(2-oxoethenylidene)propanedial.

Molecular Properties

Compound Name2-(2-oxoethenylidene)propanedial
PubChem CID123503923
Molecular FormulaC5H2O3
Molecular Weight110.07 g/mol
Exact Mass110.00
IUPAC Name2-(2-oxoethenylidene)propanedial
SMILESO=C=C=C(C=O)C=O
InChIInChI=1S/C5H2O3/c6-2-1-5(3-7)4-8/h3-4H
InChIKeyZBZHCJQAHVAGOO-UHFFFAOYSA-N
XLogP-0.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.07
LogP ≤ 5-0.70
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-Methyl-4-oxobuta-2,3-dienal
CID 23067315
(Oxomethylidene)propanedial
CID 71361576
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-(2-oxoethenylidene)propanedial?
The IUPAC name of 2-(2-oxoethenylidene)propanedial (CID 123503923) is 2-(2-oxoethenylidene)propanedial.
What is the SMILES notation for 2-(2-oxoethenylidene)propanedial?
The canonical SMILES for 2-(2-oxoethenylidene)propanedial is O=C=C=C(C=O)C=O.
What is the InChIKey of 2-(2-oxoethenylidene)propanedial?
The InChIKey is ZBZHCJQAHVAGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2O3/c6-2-1-5(3-7)4-8/h3-4H.
What are the key properties of 2-(2-oxoethenylidene)propanedial?
2-(2-oxoethenylidene)propanedial has a molecular weight of 110.07 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoethenylidene)propanedial is sourced from PubChem (CID 123503923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).