1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H20O4 — CID 69023958

IUPAC1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(C)OC(=O)C1CC2C=CC1O2
InChIInChI=1S/C13H20O4/c1-3-4-7-15-9(2)16-13(14)11-8-10-5-6-12(11)17-10/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyWMIHMJLRYSBBAM-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds6

About 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 69023958) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID69023958
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(C)OC(=O)C1CC2C=CC1O2
InChIInChI=1S/C13H20O4/c1-3-4-7-15-9(2)16-13(14)11-8-10-5-6-12(11)17-10/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyWMIHMJLRYSBBAM-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 69023958) is 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(C)OC(=O)C1CC2C=CC1O2.
What is the InChIKey of 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WMIHMJLRYSBBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-7-15-9(2)16-13(14)11-8-10-5-6-12(11)17-10/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 69023958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).