2-methylprop-2-enal

C4H6O — CID 6562

IUPAC2-methylprop-2-enal
SMILESC=C(C)C=O
InChIInChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
InChIKeySTNJBCKSHOAVAJ-UHFFFAOYSA-N
MW70.09 g/mol
LogP0.76
Rot. Bonds1

About 2-methylprop-2-enal

2-methylprop-2-enal (PubChem CID 6562) has the molecular formula C4H6O and a molecular weight of 70.09 g/mol. Its IUPAC name is 2-methylprop-2-enal.

Molecular Properties

Compound Name2-methylprop-2-enal
PubChem CID6562
Molecular FormulaC4H6O
Molecular Weight70.09 g/mol
Exact Mass70.04
IUPAC Name2-methylprop-2-enal
SMILESC=C(C)C=O
InChIInChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
InChIKeySTNJBCKSHOAVAJ-UHFFFAOYSA-N
XLogP0.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50070.09
LogP ≤ 50.76
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-methylprop-2-enal with MolForge

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

Launch Full Analysis

Related Compounds

trans-2-Methyl-2-butenal
CID 5321950
Ethylacrolein
CID 70203
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
2-Methyl-2-butenedial
CID 53436345
(2E)-3-bromo-2-methylprop-2-enal
CID 11008075
(Z)-3-iodo-2-methylacrylaldehyde
CID 10607913
(e)-3-Iodo-2-methylacrylaldehyde
CID 10856384
2-Methyl-3-oxoprop-2-enal
CID 18000474
Methylidenepropanedial
CID 19830152
2-Methylbut-2-ene-1,4-dial
CID 22791133
Methacrolein hydrate
CID 129694364

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enal?
The IUPAC name of 2-methylprop-2-enal (CID 6562) is 2-methylprop-2-enal.
What is the SMILES notation for 2-methylprop-2-enal?
The canonical SMILES for 2-methylprop-2-enal is C=C(C)C=O.
What is the InChIKey of 2-methylprop-2-enal?
The InChIKey is STNJBCKSHOAVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3.
What are the key properties of 2-methylprop-2-enal?
2-methylprop-2-enal has a molecular weight of 70.09 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enal is sourced from PubChem (CID 6562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).