5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate

C9H7O6- — CID 25181279

IUPAC5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate
SMILESCC(=O)c1c([O-])c(C(=O)O)c(C)oc1=O
InChIInChI=1S/C9H8O6/c1-3(10)5-7(11)6(8(12)13)4(2)15-9(5)14/h11H,1-2H3,(H,12,13)/p-1
InChIKeySQBFDULFVYIPEU-UHFFFAOYSA-M
MW211.15 g/mol
LogP-0.08
Rot. Bonds2

About 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate

5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate (PubChem CID 25181279) has the molecular formula C9H7O6- and a molecular weight of 211.15 g/mol. Its IUPAC name is 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate.

Molecular Properties

Compound Name5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate
PubChem CID25181279
Molecular FormulaC9H7O6-
Molecular Weight211.15 g/mol
Exact Mass211.02
IUPAC Name5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate
SMILESCC(=O)c1c([O-])c(C(=O)O)c(C)oc1=O
InChIInChI=1S/C9H8O6/c1-3(10)5-7(11)6(8(12)13)4(2)15-9(5)14/h11H,1-2H3,(H,12,13)/p-1
InChIKeySQBFDULFVYIPEU-UHFFFAOYSA-M
XLogP-0.08
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate?
The IUPAC name of 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate (CID 25181279) is 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate.
What is the SMILES notation for 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate?
The canonical SMILES for 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate is CC(=O)c1c([O-])c(C(=O)O)c(C)oc1=O.
What is the InChIKey of 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate?
The InChIKey is SQBFDULFVYIPEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O6/c1-3(10)5-7(11)6(8(12)13)4(2)15-9(5)14/h11H,1-2H3,(H,12,13)/p-1.
What are the key properties of 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate?
5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate has a molecular weight of 211.15 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-carboxy-2-methyl-6-oxopyran-4-olate is sourced from PubChem (CID 25181279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).