ethanol;2-ethylbut-3-enal

C8H16O2 — CID 87214111

IUPACethanol;2-ethylbut-3-enal
SMILESC=CC(C=O)CC.CCO
InChIInChI=1S/C6H10O.C2H6O/c1-3-6(4-2)5-7;1-2-3/h3,5-6H,1,4H2,2H3;3H,2H2,1H3
InChIKeyQNGXTDYJIWHNKL-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.40
Rot. Bonds3

About ethanol;2-ethylbut-3-enal

ethanol;2-ethylbut-3-enal (PubChem CID 87214111) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is ethanol;2-ethylbut-3-enal.

Molecular Properties

Compound Nameethanol;2-ethylbut-3-enal
PubChem CID87214111
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Nameethanol;2-ethylbut-3-enal
SMILESC=CC(C=O)CC.CCO
InChIInChI=1S/C6H10O.C2H6O/c1-3-6(4-2)5-7;1-2-3/h3,5-6H,1,4H2,2H3;3H,2H2,1H3
InChIKeyQNGXTDYJIWHNKL-UHFFFAOYSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethanol;2-ethylbut-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethenylpentanal
CID 12590028
2-ethenyltridecanal
CID 88845496
(3S,4E)-3-ethylhexa-1,4-diene
CID 163087431
ethanol;oxaldehyde
CID 87382899
carbonic acid;2-ethylbut-3-en-1-ol
CID 159522260
acetaldehyde;ethanol;methanol
CID 159165678
4-ethylhepta-2,5-dienedioic acid
CID 54361689
ethanol;prop-2-enoic acid
CID 159350313
ethanol;2-methylprop-2-enal
CID 88639201
2-methylbut-3-enal;2-methylprop-2-en-1-ol
CID 88783998
(4Z)-3-ethylnona-1,4-diene
CID 178125960
acetaldehyde;ethanol;vanadium;hydroiodide
CID 159475304

Frequently Asked Questions

What is the IUPAC name of ethanol;2-ethylbut-3-enal?
The IUPAC name of ethanol;2-ethylbut-3-enal (CID 87214111) is ethanol;2-ethylbut-3-enal.
What is the SMILES notation for ethanol;2-ethylbut-3-enal?
The canonical SMILES for ethanol;2-ethylbut-3-enal is C=CC(C=O)CC.CCO.
What is the InChIKey of ethanol;2-ethylbut-3-enal?
The InChIKey is QNGXTDYJIWHNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C2H6O/c1-3-6(4-2)5-7;1-2-3/h3,5-6H,1,4H2,2H3;3H,2H2,1H3.
What are the key properties of ethanol;2-ethylbut-3-enal?
ethanol;2-ethylbut-3-enal has a molecular weight of 144.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-ethylbut-3-enal is sourced from PubChem (CID 87214111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).