tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate

C13H24O3 — CID 559057

IUPACtert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CC1OC1(C)C
InChIInChI=1S/C13H24O3/c1-11(2,3)16-10(14)12(4,5)8-9-13(6,7)15-9/h9H,8H2,1-7H3
InChIKeyLYVXKEZPVNJBPN-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate

tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate (PubChem CID 559057) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate
PubChem CID559057
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CC1OC1(C)C
InChIInChI=1S/C13H24O3/c1-11(2,3)16-10(14)12(4,5)8-9-13(6,7)15-9/h9H,8H2,1-7H3
InChIKeyLYVXKEZPVNJBPN-UHFFFAOYSA-N
XLogP2.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
CID 11172839
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
CID 174406188
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301
methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59984526
methyl (2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87886689
tert-butyl 2-methyl-2-trimethylsilylpropanoate
CID 23650779
tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
CID 121471937
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate (CID 559057) is tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)CC1OC1(C)C.
What is the InChIKey of tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate?
The InChIKey is LYVXKEZPVNJBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(2,3)16-10(14)12(4,5)8-9-13(6,7)15-9/h9H,8H2,1-7H3.
What are the key properties of tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate?
tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate has a molecular weight of 228.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3-dimethyloxiran-2-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 559057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).