3-methyl-4-oxobut-3-enal

C5H6O2 — CID 54418345

IUPAC3-methyl-4-oxobut-3-enal
SMILESCC(=C=O)CC=O
InChIInChI=1S/C5H6O2/c1-5(4-7)2-3-6/h3H,2H2,1H3
InChIKeyPEDGHUAGKDOZGD-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.35
Rot. Bonds2

About 3-methyl-4-oxobut-3-enal

3-methyl-4-oxobut-3-enal (PubChem CID 54418345) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 3-methyl-4-oxobut-3-enal.

Molecular Properties

Compound Name3-methyl-4-oxobut-3-enal
PubChem CID54418345
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name3-methyl-4-oxobut-3-enal
SMILESCC(=C=O)CC=O
InChIInChI=1S/C5H6O2/c1-5(4-7)2-3-6/h3H,2H2,1H3
InChIKeyPEDGHUAGKDOZGD-UHFFFAOYSA-N
XLogP0.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.35
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'}

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Related Compounds

3-Methyl-3-butenal
CID 11622328
2-Methyl-3-oxoprop-2-enal
CID 18000474
2,3-Dimethyl-4-oxobut-3-enal
CID 18943052
4-Methyl-5-oxopent-4-enal
CID 54190842
2,2-Difluoro-3-methyl-4-oxobut-3-enal
CID 88056406
2-(Oxomethylidene)butanal
CID 20280388
3-Methyl-2,4-dioxobut-3-enal
CID 21510201
2-Methyl-4-oxobuta-2,3-dienal
CID 23067315
CID 11270823
CID 11270823
3-Methylpenta-3,4-dienal
CID 14239088
CID 59059007
CID 59059007
2-Ethylbuta-2,3-dienal
CID 119097332

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxobut-3-enal?
The IUPAC name of 3-methyl-4-oxobut-3-enal (CID 54418345) is 3-methyl-4-oxobut-3-enal.
What is the SMILES notation for 3-methyl-4-oxobut-3-enal?
The canonical SMILES for 3-methyl-4-oxobut-3-enal is CC(=C=O)CC=O.
What is the InChIKey of 3-methyl-4-oxobut-3-enal?
The InChIKey is PEDGHUAGKDOZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-5(4-7)2-3-6/h3H,2H2,1H3.
What are the key properties of 3-methyl-4-oxobut-3-enal?
3-methyl-4-oxobut-3-enal has a molecular weight of 98.10 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxobut-3-enal is sourced from PubChem (CID 54418345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).