methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate

C12H16O4 — CID 164686035

IUPACmethyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate
SMILESCCc1oc(C)c(C(=O)OC)c(=O)c1CC
InChIInChI=1S/C12H16O4/c1-5-8-9(6-2)16-7(3)10(11(8)13)12(14)15-4/h5-6H2,1-4H3
InChIKeyQUZXSPGGQFCHCL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.86
Rot. Bonds3

About methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate

methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate (PubChem CID 164686035) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate
PubChem CID164686035
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate
SMILESCCc1oc(C)c(C(=O)OC)c(=O)c1CC
InChIInChI=1S/C12H16O4/c1-5-8-9(6-2)16-7(3)10(11(8)13)12(14)15-4/h5-6H2,1-4H3
InChIKeyQUZXSPGGQFCHCL-UHFFFAOYSA-N
XLogP1.86
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
3-Hexanoyl-5,6-dihydro-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54720852
[3,5-Dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate
CID 23276168
3,5-Dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one
CID 54694053
5-Butanoyl-4-methoxy-6-methylpyran-2-one
CID 71524172
Setosphapyrone D
CID 139590085
Xylaripyone F
CID 170989624
1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, ethyl ester
CID 10726108
1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, methyl ester
CID 11768951
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate?
The IUPAC name of methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate (CID 164686035) is methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate?
The canonical SMILES for methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate is CCc1oc(C)c(C(=O)OC)c(=O)c1CC.
What is the InChIKey of methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate?
The InChIKey is QUZXSPGGQFCHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-8-9(6-2)16-7(3)10(11(8)13)12(14)15-4/h5-6H2,1-4H3.
What are the key properties of methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate?
methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate is sourced from PubChem (CID 164686035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).