5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate

C8H9O5- — CID 134939003

IUPAC5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate
SMILESCCOC(=O)C1=CC(C)([O-])C(=O)O1
InChIInChI=1S/C8H9O5/c1-3-12-6(9)5-4-8(2,11)7(10)13-5/h4H,3H2,1-2H3/q-1
InChIKeyGLYHKYVBZJNPFA-UHFFFAOYSA-N
MW185.15 g/mol
LogP-0.89
Rot. Bonds2

About 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate

5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate (PubChem CID 134939003) has the molecular formula C8H9O5- and a molecular weight of 185.15 g/mol. Its IUPAC name is 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate.

Molecular Properties

Compound Name5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate
PubChem CID134939003
Molecular FormulaC8H9O5-
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate
SMILESCCOC(=O)C1=CC(C)([O-])C(=O)O1
InChIInChI=1S/C8H9O5/c1-3-12-6(9)5-4-8(2,11)7(10)13-5/h4H,3H2,1-2H3/q-1
InChIKeyGLYHKYVBZJNPFA-UHFFFAOYSA-N
XLogP-0.89
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate?
The IUPAC name of 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate (CID 134939003) is 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate.
What is the SMILES notation for 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate?
The canonical SMILES for 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate is CCOC(=O)C1=CC(C)([O-])C(=O)O1.
What is the InChIKey of 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate?
The InChIKey is GLYHKYVBZJNPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O5/c1-3-12-6(9)5-4-8(2,11)7(10)13-5/h4H,3H2,1-2H3/q-1.
What are the key properties of 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate?
5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate has a molecular weight of 185.15 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-3-methyl-2-oxofuran-3-olate is sourced from PubChem (CID 134939003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).