methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate

C9H12O4 — CID 21484377

IUPACmethyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)OC1(C)C
InChIInChI=1S/C9H12O4/c1-5-6(8(11)12-4)9(2,3)13-7(5)10/h1-4H3
InChIKeyYIXDGFWJDQLYQL-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds1

About methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate

methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate (PubChem CID 21484377) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate
PubChem CID21484377
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)OC1(C)C
InChIInChI=1S/C9H12O4/c1-5-6(8(11)12-4)9(2,3)13-7(5)10/h1-4H3
InChIKeyYIXDGFWJDQLYQL-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate?
The IUPAC name of methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate (CID 21484377) is methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate?
The canonical SMILES for methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate is COC(=O)C1=C(C)C(=O)OC1(C)C.
What is the InChIKey of methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate?
The InChIKey is YIXDGFWJDQLYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6(8(11)12-4)9(2,3)13-7(5)10/h1-4H3.
What are the key properties of methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate?
methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,4-trimethyl-5-oxofuran-3-carboxylate is sourced from PubChem (CID 21484377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).