2,5-dimethyl-4-oxofuran-3-olate

C6H7O3- — CID 25200937

IUPAC2,5-dimethyl-4-oxofuran-3-olate
SMILESCC1=C([O-])C(=O)C(C)O1
InChIInChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/p-1
InChIKeyINAXVXBDKKUCGI-UHFFFAOYSA-M
MW127.12 g/mol
LogP-0.43
Rot. Bonds

About 2,5-dimethyl-4-oxofuran-3-olate

2,5-dimethyl-4-oxofuran-3-olate (PubChem CID 25200937) has the molecular formula C6H7O3- and a molecular weight of 127.12 g/mol. Its IUPAC name is 2,5-dimethyl-4-oxofuran-3-olate.

Molecular Properties

Compound Name2,5-dimethyl-4-oxofuran-3-olate
PubChem CID25200937
Molecular FormulaC6H7O3-
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name2,5-dimethyl-4-oxofuran-3-olate
SMILESCC1=C([O-])C(=O)C(C)O1
InChIInChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/p-1
InChIKeyINAXVXBDKKUCGI-UHFFFAOYSA-M
XLogP-0.43
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-oxofuran-3-olate?
The IUPAC name of 2,5-dimethyl-4-oxofuran-3-olate (CID 25200937) is 2,5-dimethyl-4-oxofuran-3-olate.
What is the SMILES notation for 2,5-dimethyl-4-oxofuran-3-olate?
The canonical SMILES for 2,5-dimethyl-4-oxofuran-3-olate is CC1=C([O-])C(=O)C(C)O1.
What is the InChIKey of 2,5-dimethyl-4-oxofuran-3-olate?
The InChIKey is INAXVXBDKKUCGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/p-1.
What are the key properties of 2,5-dimethyl-4-oxofuran-3-olate?
2,5-dimethyl-4-oxofuran-3-olate has a molecular weight of 127.12 g/mol, XLogP of -0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-oxofuran-3-olate is sourced from PubChem (CID 25200937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).