but-2-enal

C4H6O — CID 20138

IUPACbut-2-enal
SMILESCC=CC=O
InChIInChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3
InChIKeyMLUCVPSAIODCQM-UHFFFAOYSA-N
MW70.09 g/mol
LogP0.76
Rot. Bonds1

About but-2-enal

but-2-enal (PubChem CID 20138) has the molecular formula C4H6O and a molecular weight of 70.09 g/mol. Its IUPAC name is but-2-enal.

Molecular Properties

Compound Namebut-2-enal
PubChem CID20138
Molecular FormulaC4H6O
Molecular Weight70.09 g/mol
Exact Mass70.04
IUPAC Namebut-2-enal
SMILESCC=CC=O
InChIInChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3
InChIKeyMLUCVPSAIODCQM-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'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enal?
The IUPAC name of but-2-enal (CID 20138) is but-2-enal.
What is the SMILES notation for but-2-enal?
The canonical SMILES for but-2-enal is CC=CC=O.
What is the InChIKey of but-2-enal?
The InChIKey is MLUCVPSAIODCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3.
What are the key properties of but-2-enal?
but-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 but-2-enal is sourced from PubChem (CID 20138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).