tert-butyl 2-(3,6-dioxopyran-2-yl)acetate

C11H14O5 — CID 54579183

IUPACtert-butyl 2-(3,6-dioxopyran-2-yl)acetate
SMILESCC(C)(C)OC(=O)CC1OC(=O)C=CC1=O
InChIInChI=1S/C11H14O5/c1-11(2,3)16-10(14)6-8-7(12)4-5-9(13)15-8/h4-5,8H,6H2,1-3H3
InChIKeyKWHVAUTZWFKZBH-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds2

About tert-butyl 2-(3,6-dioxopyran-2-yl)acetate

tert-butyl 2-(3,6-dioxopyran-2-yl)acetate (PubChem CID 54579183) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is tert-butyl 2-(3,6-dioxopyran-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,6-dioxopyran-2-yl)acetate
PubChem CID54579183
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nametert-butyl 2-(3,6-dioxopyran-2-yl)acetate
SMILESCC(C)(C)OC(=O)CC1OC(=O)C=CC1=O
InChIInChI=1S/C11H14O5/c1-11(2,3)16-10(14)6-8-7(12)4-5-9(13)15-8/h4-5,8H,6H2,1-3H3
InChIKeyKWHVAUTZWFKZBH-UHFFFAOYSA-N
XLogP0.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ufcywvgymrdumx-pkvxpvjzsa-
CID 11601572
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CID 10966612
Methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate
CID 101443933
Dimethyl 3-methoxy-1-methyl-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
CID 102311064
3-Carbethoxy-4-ethoxy-2-hexene-5-one
CID 129810962
[(1S,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135025587
[(1R,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135043919
dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
CID 135080689
6,14-Dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8,11-tetrone
CID 73025825
[(1S,5S,6S)-5,6-diacetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 16107972
methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-1-carboxylate
CID 56623916
1-acetyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 56629959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,6-dioxopyran-2-yl)acetate?
The IUPAC name of tert-butyl 2-(3,6-dioxopyran-2-yl)acetate (CID 54579183) is tert-butyl 2-(3,6-dioxopyran-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3,6-dioxopyran-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(3,6-dioxopyran-2-yl)acetate is CC(C)(C)OC(=O)CC1OC(=O)C=CC1=O.
What is the InChIKey of tert-butyl 2-(3,6-dioxopyran-2-yl)acetate?
The InChIKey is KWHVAUTZWFKZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2,3)16-10(14)6-8-7(12)4-5-9(13)15-8/h4-5,8H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(3,6-dioxopyran-2-yl)acetate?
tert-butyl 2-(3,6-dioxopyran-2-yl)acetate has a molecular weight of 226.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,6-dioxopyran-2-yl)acetate is sourced from PubChem (CID 54579183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).