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

C12H18O4 — CID 14091969

IUPACmethyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate
SMILESCCC1(CC)OC(=O)C=C(C)C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-12(6-2)10(11(14)15-4)8(3)7-9(13)16-12/h7,10H,5-6H2,1-4H3
InChIKeyDYYQNFFPGDTVBV-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds3

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

methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate (PubChem CID 14091969) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate
PubChem CID14091969
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate
SMILESCCC1(CC)OC(=O)C=C(C)C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-12(6-2)10(11(14)15-4)8(3)7-9(13)16-12/h7,10H,5-6H2,1-4H3
InChIKeyDYYQNFFPGDTVBV-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate?
The IUPAC name of methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate (CID 14091969) is methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate.
What is the SMILES notation for methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate?
The canonical SMILES for methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate is CCC1(CC)OC(=O)C=C(C)C1C(=O)OC.
What is the InChIKey of methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate?
The InChIKey is DYYQNFFPGDTVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-12(6-2)10(11(14)15-4)8(3)7-9(13)16-12/h7,10H,5-6H2,1-4H3.
What are the key properties of methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate?
methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate is sourced from PubChem (CID 14091969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).