1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate

C12H18O5 — CID 70377808

IUPAC1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate
SMILESCCCCOC(C)OC(=O)C(O)c1ccoc1
InChIInChI=1S/C12H18O5/c1-3-4-6-16-9(2)17-12(14)11(13)10-5-7-15-8-10/h5,7-9,11,13H,3-4,6H2,1-2H3
InChIKeyQJDTVILBDRVQOL-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.02
Rot. Bonds7

About 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate

1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate (PubChem CID 70377808) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Name1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate
PubChem CID70377808
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate
SMILESCCCCOC(C)OC(=O)C(O)c1ccoc1
InChIInChI=1S/C12H18O5/c1-3-4-6-16-9(2)17-12(14)11(13)10-5-7-15-8-10/h5,7-9,11,13H,3-4,6H2,1-2H3
InChIKeyQJDTVILBDRVQOL-UHFFFAOYSA-N
XLogP2.02
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate?
The IUPAC name of 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate (CID 70377808) is 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate.
What is the SMILES notation for 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate?
The canonical SMILES for 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate is CCCCOC(C)OC(=O)C(O)c1ccoc1.
What is the InChIKey of 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate?
The InChIKey is QJDTVILBDRVQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-4-6-16-9(2)17-12(14)11(13)10-5-7-15-8-10/h5,7-9,11,13H,3-4,6H2,1-2H3.
What are the key properties of 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate?
1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate has a molecular weight of 242.27 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 70377808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).