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

C11H16O4 — CID 11557547

IUPACpropan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCC1=CC(=O)CC(C)(C(=O)OC(C)C)O1
InChIInChI=1S/C11H16O4/c1-7(2)14-10(13)11(4)6-9(12)5-8(3)15-11/h5,7H,6H2,1-4H3
InChIKeyZNJMYZOWMDGTAQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.59
Rot. Bonds2

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

propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 11557547) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID11557547
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namepropan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCC1=CC(=O)CC(C)(C(=O)OC(C)C)O1
InChIInChI=1S/C11H16O4/c1-7(2)14-10(13)11(4)6-9(12)5-8(3)15-11/h5,7H,6H2,1-4H3
InChIKeyZNJMYZOWMDGTAQ-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.59
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
tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 134948159
3,4-dihydro-2,6-dimethyl-2H-pyran-2-carboxylic acid butyl ester
CID 13309734
ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 11436437
ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 11672862
methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 11679931
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
cyclopentyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 102440227
propan-2-yl (2R)-2,5-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 102440229

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate (CID 11557547) is propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate is CC1=CC(=O)CC(C)(C(=O)OC(C)C)O1.
What is the InChIKey of propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is ZNJMYZOWMDGTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)14-10(13)11(4)6-9(12)5-8(3)15-11/h5,7H,6H2,1-4H3.
What are the key properties of propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11557547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).