ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate

C11H16O4 — CID 21465711

IUPACethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(=O)C(C)O1
InChIInChI=1S/C11H16O4/c1-4-6-8-9(11(13)14-5-2)10(12)7(3)15-8/h7H,4-6H2,1-3H3
InChIKeyNKVKLFPKSHTXDC-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds4

About ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate

ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate (PubChem CID 21465711) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate
PubChem CID21465711
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(=O)C(C)O1
InChIInChI=1S/C11H16O4/c1-4-6-8-9(11(13)14-5-2)10(12)7(3)15-8/h7H,4-6H2,1-3H3
InChIKeyNKVKLFPKSHTXDC-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate (CID 21465711) is ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate is CCCC1=C(C(=O)OCC)C(=O)C(C)O1.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The InChIKey is NKVKLFPKSHTXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-6-8-9(11(13)14-5-2)10(12)7(3)15-8/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate?
ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate is sourced from PubChem (CID 21465711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).