(E)-2-methylbut-2-enedial

C5H6O2 — CID 22791133

IUPAC(E)-2-methylbut-2-enedial
SMILESC/C(C=O)=C\C=O
InChIInChI=1S/C5H6O2/c1-5(4-7)2-3-6/h2-4H,1H3/b5-2+
InChIKeyUSBJWIKCHJDWPF-GORDUTHDSA-N
MW98.10 g/mol
LogP0.33
Rot. Bonds2

About (E)-2-methylbut-2-enedial

(E)-2-methylbut-2-enedial (PubChem CID 22791133) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is (E)-2-methylbut-2-enedial.

Molecular Properties

Compound Name(E)-2-methylbut-2-enedial
PubChem CID22791133
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name(E)-2-methylbut-2-enedial
SMILESC/C(C=O)=C\C=O
InChIInChI=1S/C5H6O2/c1-5(4-7)2-3-6/h2-4H,1H3/b5-2+
InChIKeyUSBJWIKCHJDWPF-GORDUTHDSA-N
XLogP0.33
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 ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-2-methylbut-2-enedial?
The IUPAC name of (E)-2-methylbut-2-enedial (CID 22791133) is (E)-2-methylbut-2-enedial.
What is the SMILES notation for (E)-2-methylbut-2-enedial?
The canonical SMILES for (E)-2-methylbut-2-enedial is C/C(C=O)=C\C=O.
What is the InChIKey of (E)-2-methylbut-2-enedial?
The InChIKey is USBJWIKCHJDWPF-GORDUTHDSA-N. The full InChI is InChI=1S/C5H6O2/c1-5(4-7)2-3-6/h2-4H,1H3/b5-2+.
What are the key properties of (E)-2-methylbut-2-enedial?
(E)-2-methylbut-2-enedial has a molecular weight of 98.10 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enedial is sourced from PubChem (CID 22791133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).