(E)-2-methylbut-2-enal

C5H8O — CID 5321950

IUPAC(E)-2-methylbut-2-enal
SMILESC/C=C(\C)C=O
InChIInChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
InChIKeyACWQBUSCFPJUPN-HWKANZROSA-N
MW84.12 g/mol
LogP1.15
Rot. Bonds1

About (E)-2-methylbut-2-enal

(E)-2-methylbut-2-enal (PubChem CID 5321950) has the molecular formula C5H8O and a molecular weight of 84.12 g/mol. Its IUPAC name is (E)-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-2-methylbut-2-enal
PubChem CID5321950
Molecular FormulaC5H8O
Molecular Weight84.12 g/mol
Exact Mass84.06
IUPAC Name(E)-2-methylbut-2-enal
SMILESC/C=C(\C)C=O
InChIInChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
InChIKeyACWQBUSCFPJUPN-HWKANZROSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 51.15
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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Related Compounds

3-Methyl-2-butenal
CID 61020
Methacrolein
CID 6562
(E)-2-Methyl-2-pentenal
CID 5319754
2-Methyl-2-pentenal
CID 12177
2-Butenal, 2-ethyl-
CID 5362897
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
2-Methyl-2-pentenal, (2Z)-
CID 12376292
2-Methyl-2-hexenal
CID 5364534
(2E,4E,6E)-2,7-Dimethyl-2,4,6-octatrienedial
CID 6504517
(E,E,E)-2,7-Dimethylocta-2,4,6-trienedial
CID 6437347
2-Ethyl-but-2-enal
CID 29773

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enal?
The IUPAC name of (E)-2-methylbut-2-enal (CID 5321950) is (E)-2-methylbut-2-enal.
What is the SMILES notation for (E)-2-methylbut-2-enal?
The canonical SMILES for (E)-2-methylbut-2-enal is C/C=C(\C)C=O.
What is the InChIKey of (E)-2-methylbut-2-enal?
The InChIKey is ACWQBUSCFPJUPN-HWKANZROSA-N. The full InChI is InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+.
What are the key properties of (E)-2-methylbut-2-enal?
(E)-2-methylbut-2-enal has a molecular weight of 84.12 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enal is sourced from PubChem (CID 5321950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).