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

C10H14O4 — CID 11672862

IUPACethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)C1(C)CC(=O)C=C(C)O1
InChIInChI=1S/C10H14O4/c1-4-13-9(12)10(3)6-8(11)5-7(2)14-10/h5H,4,6H2,1-3H3
InChIKeyQFRFJXCNQDMKSR-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds2

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

ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 11672862) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID11672862
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)C1(C)CC(=O)C=C(C)O1
InChIInChI=1S/C10H14O4/c1-4-13-9(12)10(3)6-8(11)5-7(2)14-10/h5H,4,6H2,1-3H3
InChIKeyQFRFJXCNQDMKSR-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
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
2,2-diethyl 4-oxo-3,4-dihydro-2H-pyran-2,2-dicarboxylate
CID 12291014
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
3,4-dihydro-2,6-dimethyl-2H-pyran-2-carboxylic acid butyl ester
CID 13309734
(1-Acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate
CID 59123705
propan-2-yl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 11557547
methyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 11679931
6,6-dimethyl-4-oxo-5H-pyran-2-carboxylic acid allyl ester
CID 24977957

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate (CID 11672862) is ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate is CCOC(=O)C1(C)CC(=O)C=C(C)O1.
What is the InChIKey of ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is QFRFJXCNQDMKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-13-9(12)10(3)6-8(11)5-7(2)14-10/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate?
ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11672862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).