ethyl 4-acetyl-5-methylfuran-3-carboxylate

C10H12O4 — CID 135057105

IUPACethyl 4-acetyl-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1coc(C)c1C(C)=O
InChIInChI=1S/C10H12O4/c1-4-13-10(12)8-5-14-7(3)9(8)6(2)11/h5H,4H2,1-3H3
InChIKeyDJFBXWMJRCYRIX-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.97
Rot. Bonds3

About ethyl 4-acetyl-5-methylfuran-3-carboxylate

ethyl 4-acetyl-5-methylfuran-3-carboxylate (PubChem CID 135057105) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methylfuran-3-carboxylate
PubChem CID135057105
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl 4-acetyl-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1coc(C)c1C(C)=O
InChIInChI=1S/C10H12O4/c1-4-13-10(12)8-5-14-7(3)9(8)6(2)11/h5H,4H2,1-3H3
InChIKeyDJFBXWMJRCYRIX-UHFFFAOYSA-N
XLogP1.97
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-ethoxyfuran-3,4-dicarboxylate
CID 12708714
ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
CID 132993069
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
CID 87411877
ethyl 8-acetyl-2-oxochromene-7-carboxylate
CID 101430630
3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid
CID 24973251
ethyl 4-oxo-5,6-dihydrocyclopenta[b]furan-3-carboxylate
CID 43839823
ethyl 4-methyl-1-benzofuran-3-carboxylate
CID 175669045
ethane;ethyl 5,6-dihydro-1-benzofuran-3-carboxylate
CID 143659306
ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate
CID 46886209
ethyl 7-cyano-1-benzofuran-3-carboxylate
CID 169234926
ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate
CID 107287190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methylfuran-3-carboxylate (CID 135057105) is ethyl 4-acetyl-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methylfuran-3-carboxylate is CCOC(=O)c1coc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methylfuran-3-carboxylate?
The InChIKey is DJFBXWMJRCYRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-4-13-10(12)8-5-14-7(3)9(8)6(2)11/h5H,4H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-5-methylfuran-3-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methylfuran-3-carboxylate is sourced from PubChem (CID 135057105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).