tert-butyl 2,4,5-trimethyloxolane-3-carboxylate

C12H22O3 — CID 65155560

IUPACtert-butyl 2,4,5-trimethyloxolane-3-carboxylate
SMILESCC1OC(C)C(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C12H22O3/c1-7-8(2)14-9(3)10(7)11(13)15-12(4,5)6/h7-10H,1-6H3
InChIKeyFZPFBOPQRZWIDI-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 2,4,5-trimethyloxolane-3-carboxylate

tert-butyl 2,4,5-trimethyloxolane-3-carboxylate (PubChem CID 65155560) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl 2,4,5-trimethyloxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4,5-trimethyloxolane-3-carboxylate
PubChem CID65155560
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl 2,4,5-trimethyloxolane-3-carboxylate
SMILESCC1OC(C)C(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C12H22O3/c1-7-8(2)14-9(3)10(7)11(13)15-12(4,5)6/h7-10H,1-6H3
InChIKeyFZPFBOPQRZWIDI-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758
tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 11390235
2,4-dimethyloxetane-3-carboxylic acid
CID 168766151
3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one
CID 114962373
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl cyclopropanecarboxylate
CID 157212632
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301
(4-methylcyclohexyl)-(2,4,5-trimethyloxolan-3-yl)methanone
CID 114975094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4,5-trimethyloxolane-3-carboxylate?
The IUPAC name of tert-butyl 2,4,5-trimethyloxolane-3-carboxylate (CID 65155560) is tert-butyl 2,4,5-trimethyloxolane-3-carboxylate.
What is the SMILES notation for tert-butyl 2,4,5-trimethyloxolane-3-carboxylate?
The canonical SMILES for tert-butyl 2,4,5-trimethyloxolane-3-carboxylate is CC1OC(C)C(C(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl 2,4,5-trimethyloxolane-3-carboxylate?
The InChIKey is FZPFBOPQRZWIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-8(2)14-9(3)10(7)11(13)15-12(4,5)6/h7-10H,1-6H3.
What are the key properties of tert-butyl 2,4,5-trimethyloxolane-3-carboxylate?
tert-butyl 2,4,5-trimethyloxolane-3-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4,5-trimethyloxolane-3-carboxylate is sourced from PubChem (CID 65155560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).