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

C14H22O4 — CID 21465721

IUPACethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate
SMILESCCCCCCC1OC(C)=C(C(=O)OCC)C1=O
InChIInChI=1S/C14H22O4/c1-4-6-7-8-9-11-13(15)12(10(3)18-11)14(16)17-5-2/h11H,4-9H2,1-3H3
InChIKeyGOJMOMNGNGXXAK-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.76
Rot. Bonds7

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

ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate (PubChem CID 21465721) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate
PubChem CID21465721
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate
SMILESCCCCCCC1OC(C)=C(C(=O)OCC)C1=O
InChIInChI=1S/C14H22O4/c1-4-6-7-8-9-11-13(15)12(10(3)18-11)14(16)17-5-2/h11H,4-9H2,1-3H3
InChIKeyGOJMOMNGNGXXAK-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate (CID 21465721) is ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate is CCCCCCC1OC(C)=C(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate?
The InChIKey is GOJMOMNGNGXXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-6-7-8-9-11-13(15)12(10(3)18-11)14(16)17-5-2/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate?
ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate is sourced from PubChem (CID 21465721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).