2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

C8H9O4- — CID 7004186

IUPAC2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESCC1(C)CC(=O)C=C(C(=O)[O-])O1
InChIInChI=1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)/p-1
InChIKeyANKQOBXQEHGUJT-UHFFFAOYSA-M
MW169.16 g/mol
LogP-0.61
Rot. Bonds1

About 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (PubChem CID 7004186) has the molecular formula C8H9O4- and a molecular weight of 169.16 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
PubChem CID7004186
Molecular FormulaC8H9O4-
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Name2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESCC1(C)CC(=O)C=C(C(=O)[O-])O1
InChIInChI=1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)/p-1
InChIKeyANKQOBXQEHGUJT-UHFFFAOYSA-M
XLogP-0.61
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The IUPAC name of 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (CID 7004186) is 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.
What is the SMILES notation for 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The canonical SMILES for 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is CC1(C)CC(=O)C=C(C(=O)[O-])O1.
What is the InChIKey of 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The InChIKey is ANKQOBXQEHGUJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate has a molecular weight of 169.16 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is sourced from PubChem (CID 7004186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).