tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate

C13H24O3 — CID 174406188

IUPACtert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
SMILESCC(C)(C)CC1(C)OC1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O3/c1-11(2,3)8-13(7)9(15-13)10(14)16-12(4,5)6/h9H,8H2,1-7H3
InChIKeyVZBIYWWEOJGYQQ-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate

tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate (PubChem CID 174406188) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
PubChem CID174406188
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
SMILESCC(C)(C)CC1(C)OC1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O3/c1-11(2,3)8-13(7)9(15-13)10(14)16-12(4,5)6/h9H,8H2,1-7H3
InChIKeyVZBIYWWEOJGYQQ-UHFFFAOYSA-N
XLogP2.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
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

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tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate
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tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate
CID 54184196
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
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7-O-tert-butyl 1-O-ethyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 10663056
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
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CID 59593712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate (CID 174406188) is tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate is CC(C)(C)CC1(C)OC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate?
The InChIKey is VZBIYWWEOJGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(2,3)8-13(7)9(15-13)10(14)16-12(4,5)6/h9H,8H2,1-7H3.
What are the key properties of tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate?
tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 174406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).