tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate

C11H16O5 — CID 54680717

IUPACtert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)C(=O)OC1(C)C
InChIInChI=1S/C11H16O5/c1-10(2,3)15-8(13)6-7(12)9(14)16-11(6,4)5/h12H,1-5H3
InChIKeyQQQGIZGEOLMRGK-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate

tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate (PubChem CID 54680717) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate
PubChem CID54680717
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nametert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)C(=O)OC1(C)C
InChIInChI=1S/C11H16O5/c1-10(2,3)15-8(13)6-7(12)9(14)16-11(6,4)5/h12H,1-5H3
InChIKeyQQQGIZGEOLMRGK-UHFFFAOYSA-N
XLogP1.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(+)-4-Carboxy-methyl-2,4-dimethylbut-2-en-4-olide
CID 129717749
3-Ethyl-4-hydroxyfuran-2,5-dione
CID 76764562
(R)-2-hydroxy-3-methoxycarbonyl-2-penten-4-olide
CID 54688321
3BM7JE7Mxu
CID 67725092
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate
CID 67725169
methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate
CID 67725595
diethyl (E)-2-ethyl-3-hydroxybut-2-enedioate
CID 88755998
methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate
CID 135251247
2-Methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid
CID 173321315
3-Acetyl-4-hydroxy-5,5-dimethylfuran-2-one
CID 54709934
3-Acetyl-5-ethyl-4-hydroxy-5-methylfuran-2-one
CID 54720138
4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylic acid tert-butyl ester
CID 54732526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate (CID 54680717) is tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate is CC(C)(C)OC(=O)C1=C(O)C(=O)OC1(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate?
The InChIKey is QQQGIZGEOLMRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-10(2,3)15-8(13)6-7(12)9(14)16-11(6,4)5/h12H,1-5H3.
What are the key properties of tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate?
tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate is sourced from PubChem (CID 54680717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).