2-(hydroxymethylidene)propanedial

C4H4O3 — CID 12908937

IUPAC2-(hydroxymethylidene)propanedial
SMILESO=CC(C=O)=CO
InChIInChI=1S/C4H4O3/c5-1-4(2-6)3-7/h1-3,5H
InChIKeyIJHKKRQRUUQIJU-UHFFFAOYSA-N
MW100.07 g/mol
LogP-0.17
Rot. Bonds2

About 2-(hydroxymethylidene)propanedial

2-(hydroxymethylidene)propanedial (PubChem CID 12908937) has the molecular formula C4H4O3 and a molecular weight of 100.07 g/mol. Its IUPAC name is 2-(hydroxymethylidene)propanedial.

Molecular Properties

Compound Name2-(hydroxymethylidene)propanedial
PubChem CID12908937
Molecular FormulaC4H4O3
Molecular Weight100.07 g/mol
Exact Mass100.02
IUPAC Name2-(hydroxymethylidene)propanedial
SMILESO=CC(C=O)=CO
InChIInChI=1S/C4H4O3/c5-1-4(2-6)3-7/h1-3,5H
InChIKeyIJHKKRQRUUQIJU-UHFFFAOYSA-N
XLogP-0.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.07
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylidene)propanedial?
The IUPAC name of 2-(hydroxymethylidene)propanedial (CID 12908937) is 2-(hydroxymethylidene)propanedial.
What is the SMILES notation for 2-(hydroxymethylidene)propanedial?
The canonical SMILES for 2-(hydroxymethylidene)propanedial is O=CC(C=O)=CO.
What is the InChIKey of 2-(hydroxymethylidene)propanedial?
The InChIKey is IJHKKRQRUUQIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3/c5-1-4(2-6)3-7/h1-3,5H.
What are the key properties of 2-(hydroxymethylidene)propanedial?
2-(hydroxymethylidene)propanedial has a molecular weight of 100.07 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)propanedial is sourced from PubChem (CID 12908937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).