ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate

C11H12O5 — CID 121223218

IUPACethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate
SMILESCCOC(=O)c1cc(=O)oc(C)c1C(C)=O
InChIInChI=1S/C11H12O5/c1-4-15-11(14)8-5-9(13)16-7(3)10(8)6(2)12/h5H,4H2,1-3H3
InChIKeyIYUWBQONMBKLSR-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.33
Rot. Bonds3

About ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate

ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate (PubChem CID 121223218) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate
PubChem CID121223218
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Nameethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate
SMILESCCOC(=O)c1cc(=O)oc(C)c1C(C)=O
InChIInChI=1S/C11H12O5/c1-4-15-11(14)8-5-9(13)16-7(3)10(8)6(2)12/h5H,4H2,1-3H3
InChIKeyIYUWBQONMBKLSR-UHFFFAOYSA-N
XLogP1.33
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate?
The IUPAC name of ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate (CID 121223218) is ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate?
The canonical SMILES for ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate is CCOC(=O)c1cc(=O)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate?
The InChIKey is IYUWBQONMBKLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-4-15-11(14)8-5-9(13)16-7(3)10(8)6(2)12/h5H,4H2,1-3H3.
What are the key properties of ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate?
ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate is sourced from PubChem (CID 121223218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).