ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate

C13H24O3 — CID 91081094

IUPACethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate
SMILESCCOC(=O)CC(C)C1OC1CC(C)(C)C
InChIInChI=1S/C13H24O3/c1-6-15-11(14)7-9(2)12-10(16-12)8-13(3,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyANYILLTUXUURGH-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds5

About ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate

ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate (PubChem CID 91081094) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate
PubChem CID91081094
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate
SMILESCCOC(=O)CC(C)C1OC1CC(C)(C)C
InChIInChI=1S/C13H24O3/c1-6-15-11(14)7-9(2)12-10(16-12)8-13(3,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyANYILLTUXUURGH-UHFFFAOYSA-N
XLogP2.78
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hexyl methyl-3,4-epoxycyclohexyl carboxylate
CID 53634349
Methyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 72765498
Pinonic acid methyl ester
CID 12651943
(+/-)-tert-Butyl 2-(5-oxotetrahydrofuran-2-yl)cyclopropanecarboxylate
CID 49831088
7-Methyl-4-(2-methyloxiran-2-yl)oxepan-2-one
CID 71359561
Ethyl 3-methyl-3-[3-(2-methylpropyl)oxiran-2-yl]butanoate
CID 91603860
cis-ethyl (1S,3R)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 101207211
tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate
CID 102278490
trans-ethyl (1R,3R)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134864979
trans-ethyl (1R,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 134865011
(1R,4R,6R,7S,9R,11R,12S,18R)-4,7,12,18-tetramethyl-5,10,14,19-tetraoxatetracyclo[16.1.0.04,6.09,11]nonadecan-15-one
CID 134882918
trans-methyl (1S,3S)-3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 135036768

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate?
The IUPAC name of ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate (CID 91081094) is ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate.
What is the SMILES notation for ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate?
The canonical SMILES for ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate is CCOC(=O)CC(C)C1OC1CC(C)(C)C.
What is the InChIKey of ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate?
The InChIKey is ANYILLTUXUURGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-15-11(14)7-9(2)12-10(16-12)8-13(3,4)5/h9-10,12H,6-8H2,1-5H3.
What are the key properties of ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate?
ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate has a molecular weight of 228.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate is sourced from PubChem (CID 91081094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).