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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Related Compounds

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CID 157009950
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3-Bis(butoxycarbonyl)methyl-4-methyl-3,6-dihydro-2h-pyran
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triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391
ethyl 2-[(2S,6R)-2,6-diethyl-4-methyl-2,3-dihydropyran-6-yl]acetate
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Methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate
CID 101497104
triethyl (Z)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 134905043
methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate
CID 134980027
Ethyl 2-acetyloxycyclohex-3-ene-1-carboxylate
CID 318228
4-Methyl-5-methoxycarbonyl-1-oxaspiro(5,5)undec-3-en-2-one
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Methyl 4,6-dimethyl-5,6-dihydro-2-oxo(2H)pyran-5-carboxylate
CID 574573
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CID 10244228

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).