ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate

C13H20O4 — CID 10705214

IUPACethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1(C)OC1C(=O)C(C)C
InChIInChI=1S/C13H20O4/c1-5-16-10(14)7-6-8-13(4)12(17-13)11(15)9(2)3/h6-7,9,12H,5,8H2,1-4H3/b7-6+
InChIKeyQQNTZSMUPYJFHT-VOTSOKGWSA-N
MW240.30 g/mol
LogP1.88
Rot. Bonds6

About ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate

ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate (PubChem CID 10705214) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate
PubChem CID10705214
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1(C)OC1C(=O)C(C)C
InChIInChI=1S/C13H20O4/c1-5-16-10(14)7-6-8-13(4)12(17-13)11(15)9(2)3/h6-7,9,12H,5,8H2,1-4H3/b7-6+
InChIKeyQQNTZSMUPYJFHT-VOTSOKGWSA-N
XLogP1.88
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate 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

3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
Methyl (5z)-7-(2,2-dimethyl-4-oxo-1-oxaspiro[2.4]hept-6-en-5-yl)hept-5-enoate
CID 129740758
(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione
CID 134951558
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 162854298
tert-butyl (2E,3E,5E,9E)-11-[(2R,3R)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
CID 57935211
tert-butyl (2E,3E,5E,9E)-11-[(2R,3S)-2-cyano-3-propan-2-yloxiran-2-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
CID 89129304
(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate
CID 141377778
methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
CID 10038865
(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5-dioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
CID 10427111
ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate
CID 10491279
ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate
CID 10609284
1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one
CID 10900693

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate (CID 10705214) is ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate is CCOC(=O)/C=C/CC1(C)OC1C(=O)C(C)C.
What is the InChIKey of ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate?
The InChIKey is QQNTZSMUPYJFHT-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-16-10(14)7-6-8-13(4)12(17-13)11(15)9(2)3/h6-7,9,12H,5,8H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate?
ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate is sourced from PubChem (CID 10705214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).