methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate

C8H10O5 — CID 54710024

IUPACmethyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(O)C(C)(C)OC1=O
InChIInChI=1S/C8H10O5/c1-8(2)5(9)4(6(10)12-3)7(11)13-8/h9H,1-3H3
InChIKeyWWJUAWYXLHDVFN-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.31
Rot. Bonds1

About methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate

methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate (PubChem CID 54710024) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate
PubChem CID54710024
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(O)C(C)(C)OC1=O
InChIInChI=1S/C8H10O5/c1-8(2)5(9)4(6(10)12-3)7(11)13-8/h9H,1-3H3
InChIKeyWWJUAWYXLHDVFN-UHFFFAOYSA-N
XLogP0.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate (CID 54710024) is methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate is COC(=O)C1=C(O)C(C)(C)OC1=O.
What is the InChIKey of methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate?
The InChIKey is WWJUAWYXLHDVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-8(2)5(9)4(6(10)12-3)7(11)13-8/h9H,1-3H3.
What are the key properties of methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate?
methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate has a molecular weight of 186.16 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5,5-dimethyl-2-oxofuran-3-carboxylate is sourced from PubChem (CID 54710024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).