ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate

C12H20O4 — CID 12789037

IUPACethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCCCCOC1CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C12H20O4/c1-4-6-7-15-11-8-10(9(3)16-11)12(13)14-5-2/h11H,4-8H2,1-3H3
InChIKeyWVEQLFUOLGABLK-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate

ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 12789037) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
PubChem CID12789037
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCCCCOC1CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C12H20O4/c1-4-6-7-15-11-8-10(9(3)16-11)12(13)14-5-2/h11H,4-8H2,1-3H3
InChIKeyWVEQLFUOLGABLK-UHFFFAOYSA-N
XLogP2.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate (CID 12789037) is ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate is CCCCOC1CC(C(=O)OCC)=C(C)O1.
What is the InChIKey of ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is WVEQLFUOLGABLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-7-15-11-8-10(9(3)16-11)12(13)14-5-2/h11H,4-8H2,1-3H3.
What are the key properties of ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate?
ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxy-5-methyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 12789037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).