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

C9H12O4 — CID 11679931

IUPACmethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C=C(C)O1
InChIInChI=1S/C9H12O4/c1-6-4-7(10)5-9(2,13-6)8(11)12-3/h4H,5H2,1-3H3
InChIKeyKVPICTXCLHJONU-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds1

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

methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 11679931) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID11679931
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C=C(C)O1
InChIInChI=1S/C9H12O4/c1-6-4-7(10)5-9(2,13-6)8(11)12-3/h4H,5H2,1-3H3
InChIKeyKVPICTXCLHJONU-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-Pyran-2-carboxylic acid, 3,4-dihydro-2-methyl-4-oxo-, ethyl ester
CID 10176409
ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 11805408
2-carbomethoxy-2,6-dimethyl-3,4-dihydro-2 H-pyran
CID 10899110
Methyl 2-Methyl-4-oxo-3,4-dihydro-2H-pyran-2-carboxylate
CID 11435183
methyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 92019696
tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 134948159
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
CID 7004186
propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 11557547
ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 11672862
methyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 101138332
ethyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 101138333
propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 102440225

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate (CID 11679931) is methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate is COC(=O)C1(C)CC(=O)C=C(C)O1.
What is the InChIKey of methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is KVPICTXCLHJONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6-4-7(10)5-9(2,13-6)8(11)12-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11679931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).