2-methylbuta-2,3-dienal

C5H6O — CID 13401730

IUPAC2-methylbuta-2,3-dienal
SMILESC=C=C(C)C=O
InChIInChI=1S/C5H6O/c1-3-5(2)4-6/h4H,1H2,2H3
InChIKeyPCHLTWQCVLYYFN-UHFFFAOYSA-N
MW82.10 g/mol
LogP0.92
Rot. Bonds1

About 2-methylbuta-2,3-dienal

2-methylbuta-2,3-dienal (PubChem CID 13401730) has the molecular formula C5H6O and a molecular weight of 82.10 g/mol. Its IUPAC name is 2-methylbuta-2,3-dienal.

Molecular Properties

Compound Name2-methylbuta-2,3-dienal
PubChem CID13401730
Molecular FormulaC5H6O
Molecular Weight82.10 g/mol
Exact Mass82.04
IUPAC Name2-methylbuta-2,3-dienal
SMILESC=C=C(C)C=O
InChIInChI=1S/C5H6O/c1-3-5(2)4-6/h4H,1H2,2H3
InChIKeyPCHLTWQCVLYYFN-UHFFFAOYSA-N
XLogP0.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.10
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylbuta-2,3-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-2,3-dienal?
The IUPAC name of 2-methylbuta-2,3-dienal (CID 13401730) is 2-methylbuta-2,3-dienal.
What is the SMILES notation for 2-methylbuta-2,3-dienal?
The canonical SMILES for 2-methylbuta-2,3-dienal is C=C=C(C)C=O.
What is the InChIKey of 2-methylbuta-2,3-dienal?
The InChIKey is PCHLTWQCVLYYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O/c1-3-5(2)4-6/h4H,1H2,2H3.
What are the key properties of 2-methylbuta-2,3-dienal?
2-methylbuta-2,3-dienal has a molecular weight of 82.10 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-2,3-dienal is sourced from PubChem (CID 13401730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).