ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate

C12H18O4 — CID 19778719

IUPACethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate
SMILESCCCCC1OC(C)=C(C(=O)OCC)C1=O
InChIInChI=1S/C12H18O4/c1-4-6-7-9-11(13)10(8(3)16-9)12(14)15-5-2/h9H,4-7H2,1-3H3
InChIKeyVFPVBIDHIHIYRS-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds5

About ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate

ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate (PubChem CID 19778719) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate
PubChem CID19778719
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate
SMILESCCCCC1OC(C)=C(C(=O)OCC)C1=O
InChIInChI=1S/C12H18O4/c1-4-6-7-9-11(13)10(8(3)16-9)12(14)15-5-2/h9H,4-7H2,1-3H3
InChIKeyVFPVBIDHIHIYRS-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
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-butyl-2-methyl-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate (CID 19778719) is ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate is CCCCC1OC(C)=C(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate?
The InChIKey is VFPVBIDHIHIYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6-7-9-11(13)10(8(3)16-9)12(14)15-5-2/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate?
ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate is sourced from PubChem (CID 19778719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).