(E)-2-ethylbut-2-enal

C6H10O — CID 5362897

IUPAC(E)-2-ethylbut-2-enal
SMILESC/C=C(/C=O)CC
InChIInChI=1S/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3/b6-3+
InChIKeyIQGZCSXWIRBTRW-ZZXKWVIFSA-N
MW98.14 g/mol
LogP1.54
Rot. Bonds2

About (E)-2-ethylbut-2-enal

(E)-2-ethylbut-2-enal (PubChem CID 5362897) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is (E)-2-ethylbut-2-enal.

Molecular Properties

Compound Name(E)-2-ethylbut-2-enal
PubChem CID5362897
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name(E)-2-ethylbut-2-enal
SMILESC/C=C(/C=O)CC
InChIInChI=1S/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3/b6-3+
InChIKeyIQGZCSXWIRBTRW-ZZXKWVIFSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.54
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

(E)-2-Pentenal
CID 5364752
trans-2-Methyl-2-butenal
CID 5321950
2-Ethyl-3-propylacrolein
CID 5354264
(E)-2-Methyl-2-pentenal
CID 5319754
2-Ethylidenehexanal
CID 5463946
2-Pentenal
CID 12993
2-Methyl-2-pentenal
CID 12177
2-Isopropyl-5-methyl-2-hexenal
CID 37066
2-Pentenal, 4-methyl-
CID 21458
2-Ethyl-2-heptenal
CID 6435838
Ethylacrolein
CID 70203
Isocitral
CID 6428928

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethylbut-2-enal?
The IUPAC name of (E)-2-ethylbut-2-enal (CID 5362897) is (E)-2-ethylbut-2-enal.
What is the SMILES notation for (E)-2-ethylbut-2-enal?
The canonical SMILES for (E)-2-ethylbut-2-enal is C/C=C(/C=O)CC.
What is the InChIKey of (E)-2-ethylbut-2-enal?
The InChIKey is IQGZCSXWIRBTRW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3/b6-3+.
What are the key properties of (E)-2-ethylbut-2-enal?
(E)-2-ethylbut-2-enal has a molecular weight of 98.14 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylbut-2-enal is sourced from PubChem (CID 5362897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).