2-methyl-4-oxopyran-3-olate

C6H5O3- — CID 20674398

IUPAC2-methyl-4-oxopyran-3-olate
SMILESCc1occc(=O)c1[O-]
InChIInChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p-1
InChIKeyXPCTZQVDEJYUGT-UHFFFAOYSA-M
MW125.10 g/mol
LogP0.02
Rot. Bonds

About 2-methyl-4-oxopyran-3-olate

2-methyl-4-oxopyran-3-olate (PubChem CID 20674398) has the molecular formula C6H5O3- and a molecular weight of 125.10 g/mol. Its IUPAC name is 2-methyl-4-oxopyran-3-olate.

Molecular Properties

Compound Name2-methyl-4-oxopyran-3-olate
PubChem CID20674398
Molecular FormulaC6H5O3-
Molecular Weight125.10 g/mol
Exact Mass125.02
IUPAC Name2-methyl-4-oxopyran-3-olate
SMILESCc1occc(=O)c1[O-]
InChIInChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p-1
InChIKeyXPCTZQVDEJYUGT-UHFFFAOYSA-M
XLogP0.02
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.10
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxopyran-3-olate?
The IUPAC name of 2-methyl-4-oxopyran-3-olate (CID 20674398) is 2-methyl-4-oxopyran-3-olate.
What is the SMILES notation for 2-methyl-4-oxopyran-3-olate?
The canonical SMILES for 2-methyl-4-oxopyran-3-olate is Cc1occc(=O)c1[O-].
What is the InChIKey of 2-methyl-4-oxopyran-3-olate?
The InChIKey is XPCTZQVDEJYUGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p-1.
What are the key properties of 2-methyl-4-oxopyran-3-olate?
2-methyl-4-oxopyran-3-olate has a molecular weight of 125.10 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxopyran-3-olate is sourced from PubChem (CID 20674398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).