2-methylbut-2-enedial

C5H6O2 — CID 53436345

IUPAC2-methylbut-2-enedial
SMILESCC(C=O)=CC=O
InChIInChI=1S/C5H6O2/c1-5(4-7)2-3-6/h2-4H,1H3
InChIKeyUSBJWIKCHJDWPF-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.33
Rot. Bonds2

About 2-methylbut-2-enedial

2-methylbut-2-enedial (PubChem CID 53436345) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 2-methylbut-2-enedial.

Molecular Properties

Compound Name2-methylbut-2-enedial
PubChem CID53436345
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name2-methylbut-2-enedial
SMILESCC(C=O)=CC=O
InChIInChI=1S/C5H6O2/c1-5(4-7)2-3-6/h2-4H,1H3
InChIKeyUSBJWIKCHJDWPF-UHFFFAOYSA-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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Related Compounds

3-Methyl-2-butenal
CID 61020
Methacrolein
CID 6562
trans-2-Methyl-2-butenal
CID 5321950
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
(2E,4E,6E)-2,7-Dimethyl-2,4,6-octatrienedial
CID 6504517
2,7-Dimethylocta-2,4,6-trienedial
CID 107624
(E,E,E)-2,7-Dimethylocta-2,4,6-trienedial
CID 6437347
E,E-2-Methyl-2,4-hexadienedial
CID 14200653
3-Cyclopropenecarboxaldehyde
CID 21122371
2-Methylbut-2-ene-1,4-dial
CID 22791133
CID 53850714
CID 53850714

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enedial?
The IUPAC name of 2-methylbut-2-enedial (CID 53436345) is 2-methylbut-2-enedial.
What is the SMILES notation for 2-methylbut-2-enedial?
The canonical SMILES for 2-methylbut-2-enedial is CC(C=O)=CC=O.
What is the InChIKey of 2-methylbut-2-enedial?
The InChIKey is USBJWIKCHJDWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-5(4-7)2-3-6/h2-4H,1H3.
What are the key properties of 2-methylbut-2-enedial?
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 2-methylbut-2-enedial is sourced from PubChem (CID 53436345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).