ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate

C11H14O5 — CID 54676699

IUPACethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(=O)c(CC)c1O
InChIInChI=1S/C11H14O5/c1-4-7-9(12)8(11(14)15-5-2)6(3)16-10(7)13/h12H,4-5H2,1-3H3
InChIKeyBGXILOZCSYUAGL-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.39
Rot. Bonds3

About ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate

ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate (PubChem CID 54676699) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate
PubChem CID54676699
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(=O)c(CC)c1O
InChIInChI=1S/C11H14O5/c1-4-7-9(12)8(11(14)15-5-2)6(3)16-10(7)13/h12H,4-5H2,1-3H3
InChIKeyBGXILOZCSYUAGL-UHFFFAOYSA-N
XLogP1.39
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 54726227
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CID 9990689
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate (CID 54676699) is ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate is CCOC(=O)c1c(C)oc(=O)c(CC)c1O.
What is the InChIKey of ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate?
The InChIKey is BGXILOZCSYUAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-4-7-9(12)8(11(14)15-5-2)6(3)16-10(7)13/h12H,4-5H2,1-3H3.
What are the key properties of ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate?
ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 54676699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).