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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Related Compounds

Butopyronoxyl
CID 10760
3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid
CID 198592
Ethyl 2,2-dimethyl-4-oxo-3,4-dihydro-2h-pyran-6-carboxylate
CID 225938
Methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 2763379
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane
CID 18997487
6-acetyl-2,2-dimethyl-3H-pyran-4-one
CID 57985994
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid
CID 67384508
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
CID 70119473
2,2-dimethyl-6-propanoyl-3H-pyran-4-one
CID 91286126
ethenyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
CID 140133613
propyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
CID 163957642
butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate
CID 172840332

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).