(Z)-but-2-enal

C4H6O — CID 643950

IUPAC(Z)-but-2-enal
SMILESC/C=C\C=O
InChIInChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-
InChIKeyMLUCVPSAIODCQM-IHWYPQMZSA-N
MW70.09 g/mol
LogP0.76
Rot. Bonds1

About (Z)-but-2-enal

(Z)-but-2-enal (PubChem CID 643950) has the molecular formula C4H6O and a molecular weight of 70.09 g/mol. Its IUPAC name is (Z)-but-2-enal.

Molecular Properties

Compound Name(Z)-but-2-enal
PubChem CID643950
Molecular FormulaC4H6O
Molecular Weight70.09 g/mol
Exact Mass70.04
IUPAC Name(Z)-but-2-enal
SMILESC/C=C\C=O
InChIInChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-
InChIKeyMLUCVPSAIODCQM-IHWYPQMZSA-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 (Z)-but-2-enal?
The IUPAC name of (Z)-but-2-enal (CID 643950) is (Z)-but-2-enal.
What is the SMILES notation for (Z)-but-2-enal?
The canonical SMILES for (Z)-but-2-enal is C/C=C\C=O.
What is the InChIKey of (Z)-but-2-enal?
The InChIKey is MLUCVPSAIODCQM-IHWYPQMZSA-N. The full InChI is InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-.
What are the key properties of (Z)-but-2-enal?
(Z)-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 (Z)-but-2-enal is sourced from PubChem (CID 643950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).