but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one

C13H22O3 — CID 161033234

IUPACbut-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one
SMILESC=C(C)C(C)=O.C=CC(C)=O.CCC1CO1
InChIInChI=1S/C5H8O.C4H8O.C4H6O/c1-4(2)5(3)6;1-2-4-3-5-4;1-3-4(2)5/h1H2,2-3H3;4H,2-3H2,1H3;3H,1H2,2H3
InChIKeyTZXDPNZUEGZEOP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.71
Rot. Bonds3

About but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one

but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one (PubChem CID 161033234) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one.

Molecular Properties

Compound Namebut-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one
PubChem CID161033234
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namebut-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one
SMILESC=C(C)C(C)=O.C=CC(C)=O.CCC1CO1
InChIInChI=1S/C5H8O.C4H8O.C4H6O/c1-4(2)5(3)6;1-2-4-3-5-4;1-3-4(2)5/h1H2,2-3H3;4H,2-3H2,1H3;3H,1H2,2H3
InChIKeyTZXDPNZUEGZEOP-UHFFFAOYSA-N
XLogP2.71
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one 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

but-3-en-2-one;2-ethyloxirane;methane
CID 159927441
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
CID 160787956
tetrakis(2-ethyloxirane);methane
CID 162010408
ethane-1,2-diol;2-ethyloxirane
CID 23290341
bis(but-3-en-2-one);1,4-diethylcyclohexane;ethene;propane
CID 145237669
dimethylsilane;2-ethyloxirane
CID 175208147
(6-ethyloxan-3-yl) prop-2-enoate
CID 145009692
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 174820807

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one?
The IUPAC name of but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one (CID 161033234) is but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one.
What is the SMILES notation for but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one?
The canonical SMILES for but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one is C=C(C)C(C)=O.C=CC(C)=O.CCC1CO1.
What is the InChIKey of but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one?
The InChIKey is TZXDPNZUEGZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C4H8O.C4H6O/c1-4(2)5(3)6;1-2-4-3-5-4;1-3-4(2)5/h1H2,2-3H3;4H,2-3H2,1H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one?
but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one is sourced from PubChem (CID 161033234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).