ethyl 5-acetyl-2-methylfuran-3-carboxylate

C10H12O4 — CID 877315

IUPACethyl 5-acetyl-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)oc1C
InChIInChI=1S/C10H12O4/c1-4-13-10(12)8-5-9(6(2)11)14-7(8)3/h5H,4H2,1-3H3
InChIKeyANOCIKNIQRBSKB-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.97
Rot. Bonds3

About ethyl 5-acetyl-2-methylfuran-3-carboxylate

ethyl 5-acetyl-2-methylfuran-3-carboxylate (PubChem CID 877315) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl 5-acetyl-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-methylfuran-3-carboxylate
PubChem CID877315
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl 5-acetyl-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)oc1C
InChIInChI=1S/C10H12O4/c1-4-13-10(12)8-5-9(6(2)11)14-7(8)3/h5H,4H2,1-3H3
InChIKeyANOCIKNIQRBSKB-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-methylfuran-3-carboxylate (CID 877315) is ethyl 5-acetyl-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-methylfuran-3-carboxylate is CCOC(=O)c1cc(C(C)=O)oc1C.
What is the InChIKey of ethyl 5-acetyl-2-methylfuran-3-carboxylate?
The InChIKey is ANOCIKNIQRBSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-4-13-10(12)8-5-9(6(2)11)14-7(8)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-methylfuran-3-carboxylate?
ethyl 5-acetyl-2-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 5-acetyl-2-methylfuran-3-carboxylate is sourced from PubChem (CID 877315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).