2-ethenylbut-2-enal

C6H8O — CID 30177

IUPAC2-ethenylbut-2-enal
SMILESC=CC(C=O)=CC
InChIInChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3
InChIKeyXOBGIOGZLQNHMM-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.32
Rot. Bonds2

About 2-ethenylbut-2-enal

2-ethenylbut-2-enal (PubChem CID 30177) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 2-ethenylbut-2-enal.

Molecular Properties

Compound Name2-ethenylbut-2-enal
PubChem CID30177
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name2-ethenylbut-2-enal
SMILESC=CC(C=O)=CC
InChIInChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3
InChIKeyXOBGIOGZLQNHMM-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.32
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,4-Hexadienal
CID 637564
2,4-Heptadienal
CID 5283321
trans-2-Methyl-2-butenal
CID 5321950
alpha-Sinensal
CID 5281534
(E)-2-Methyl-2-pentenal
CID 5319754
2-Methyl-2-pentenal
CID 12177
Hepta-2,4-dienal
CID 20307
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedial
CID 11109238
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
2,4-hexadienal, (E,Z)-
CID 643949
(2E,4Z)-Heptadienal
CID 11788274

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbut-2-enal?
The IUPAC name of 2-ethenylbut-2-enal (CID 30177) is 2-ethenylbut-2-enal.
What is the SMILES notation for 2-ethenylbut-2-enal?
The canonical SMILES for 2-ethenylbut-2-enal is C=CC(C=O)=CC.
What is the InChIKey of 2-ethenylbut-2-enal?
The InChIKey is XOBGIOGZLQNHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3.
What are the key properties of 2-ethenylbut-2-enal?
2-ethenylbut-2-enal has a molecular weight of 96.13 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbut-2-enal is sourced from PubChem (CID 30177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).