2-methyl-6-oxopyran-4-olate

C6H5O3- — CID 25201324

IUPAC2-methyl-6-oxopyran-4-olate
SMILESCc1cc([O-])cc(=O)o1
InChIInChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3/p-1
InChIKeyNSYSSMYQPLSPOD-UHFFFAOYSA-M
MW125.10 g/mol
LogP0.02
Rot. Bonds

About 2-methyl-6-oxopyran-4-olate

2-methyl-6-oxopyran-4-olate (PubChem CID 25201324) has the molecular formula C6H5O3- and a molecular weight of 125.10 g/mol. Its IUPAC name is 2-methyl-6-oxopyran-4-olate.

Molecular Properties

Compound Name2-methyl-6-oxopyran-4-olate
PubChem CID25201324
Molecular FormulaC6H5O3-
Molecular Weight125.10 g/mol
Exact Mass125.02
IUPAC Name2-methyl-6-oxopyran-4-olate
SMILESCc1cc([O-])cc(=O)o1
InChIInChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3/p-1
InChIKeyNSYSSMYQPLSPOD-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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Related Compounds

4-Hydroxy-6-methyl-2-pyrone
CID 54675757
Methyltriacetolactone
CID 12651
Protoanemonin
CID 66948
2,2,6-Trimethyl-4H-1,3-dioxin-4-one
CID 79368
4-Bromo-6-methyl-2H-pyran-2-one
CID 11286939
6-Penta-1,3-diynylpyran-2-one
CID 265580
Ethyl 3-methoxy-2-butenoate
CID 6382292
(e)-4-Hydroxy-6-propenyl-2-pyrone
CID 54733183
4-Methoxy-2H-pyran-2-one
CID 13810475
6-[(E)-prop-1-enyl]-pyran-2-one
CID 24972239
Methyl 3-ethoxy-2-butenoate
CID 15355279
6-Prop-1-enylpyran-2-one
CID 74377084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxopyran-4-olate?
The IUPAC name of 2-methyl-6-oxopyran-4-olate (CID 25201324) is 2-methyl-6-oxopyran-4-olate.
What is the SMILES notation for 2-methyl-6-oxopyran-4-olate?
The canonical SMILES for 2-methyl-6-oxopyran-4-olate is Cc1cc([O-])cc(=O)o1.
What is the InChIKey of 2-methyl-6-oxopyran-4-olate?
The InChIKey is NSYSSMYQPLSPOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3/p-1.
What are the key properties of 2-methyl-6-oxopyran-4-olate?
2-methyl-6-oxopyran-4-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-6-oxopyran-4-olate is sourced from PubChem (CID 25201324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).