2-methyl-3-oxoprop-2-enal

C4H4O2 — CID 18000474

IUPAC2-methyl-3-oxoprop-2-enal
SMILESCC(=C=O)C=O
InChIInChI=1S/C4H4O2/c1-4(2-5)3-6/h2H,1H3
InChIKeyMSYTXODFYXIIRE-UHFFFAOYSA-N
MW84.07 g/mol
LogP-0.04
Rot. Bonds1

About 2-methyl-3-oxoprop-2-enal

2-methyl-3-oxoprop-2-enal (PubChem CID 18000474) has the molecular formula C4H4O2 and a molecular weight of 84.07 g/mol. Its IUPAC name is 2-methyl-3-oxoprop-2-enal.

Molecular Properties

Compound Name2-methyl-3-oxoprop-2-enal
PubChem CID18000474
Molecular FormulaC4H4O2
Molecular Weight84.07 g/mol
Exact Mass84.02
IUPAC Name2-methyl-3-oxoprop-2-enal
SMILESCC(=C=O)C=O
InChIInChI=1S/C4H4O2/c1-4(2-5)3-6/h2H,1H3
InChIKeyMSYTXODFYXIIRE-UHFFFAOYSA-N
XLogP-0.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.07
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methacrolein
CID 6562
2,3-Dimethyl-but-2-enal
CID 11018812
2,3-Dimethylbutenedial
CID 433651
Dimethyl maleic aldehyde
CID 6858156
Alltrial
CID 57005079
Methacrolein-13C
CID 71749931
CID 85547767
CID 85547767
2-(2-Oxoethenylidene)propanedial
CID 123503923
(E)-2,3-dimethylbut-2-enedial
CID 6284863
2-Propan-2-ylidenepropanedial
CID 11251980
2-Methylbuta-2,3-dienal
CID 13401730
4-Hydroxy-2-methylpenta-2,3-dienal
CID 18784519

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxoprop-2-enal?
The IUPAC name of 2-methyl-3-oxoprop-2-enal (CID 18000474) is 2-methyl-3-oxoprop-2-enal.
What is the SMILES notation for 2-methyl-3-oxoprop-2-enal?
The canonical SMILES for 2-methyl-3-oxoprop-2-enal is CC(=C=O)C=O.
What is the InChIKey of 2-methyl-3-oxoprop-2-enal?
The InChIKey is MSYTXODFYXIIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2/c1-4(2-5)3-6/h2H,1H3.
What are the key properties of 2-methyl-3-oxoprop-2-enal?
2-methyl-3-oxoprop-2-enal has a molecular weight of 84.07 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxoprop-2-enal is sourced from PubChem (CID 18000474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).