2,4-dihydroxybut-2-enal

C4H6O3 — CID 59881068

IUPAC2,4-dihydroxybut-2-enal
SMILESO=CC(O)=CCO
InChIInChI=1S/C4H6O3/c5-2-1-4(7)3-6/h1,3,5,7H,2H2
InChIKeyAOAADFRCWKRGKO-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.38
Rot. Bonds2

About 2,4-dihydroxybut-2-enal

2,4-dihydroxybut-2-enal (PubChem CID 59881068) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 2,4-dihydroxybut-2-enal.

Molecular Properties

Compound Name2,4-dihydroxybut-2-enal
PubChem CID59881068
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name2,4-dihydroxybut-2-enal
SMILESO=CC(O)=CCO
InChIInChI=1S/C4H6O3/c5-2-1-4(7)3-6/h1,3,5,7H,2H2
InChIKeyAOAADFRCWKRGKO-UHFFFAOYSA-N
XLogP-0.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxybut-2-enal?
The IUPAC name of 2,4-dihydroxybut-2-enal (CID 59881068) is 2,4-dihydroxybut-2-enal.
What is the SMILES notation for 2,4-dihydroxybut-2-enal?
The canonical SMILES for 2,4-dihydroxybut-2-enal is O=CC(O)=CCO.
What is the InChIKey of 2,4-dihydroxybut-2-enal?
The InChIKey is AOAADFRCWKRGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c5-2-1-4(7)3-6/h1,3,5,7H,2H2.
What are the key properties of 2,4-dihydroxybut-2-enal?
2,4-dihydroxybut-2-enal has a molecular weight of 102.09 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxybut-2-enal is sourced from PubChem (CID 59881068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).