ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H24O5 — CID 139363272

IUPACethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2OC1C=C2CC(OCC)OCC
InChIInChI=1S/C15H24O5/c1-4-17-14(18-5-2)8-10-7-13-11(9-12(10)20-13)15(16)19-6-3/h7,11-14H,4-6,8-9H2,1-3H3
InChIKeyHEPKTEACZRKWJD-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.05
Rot. Bonds8

About ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139363272) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139363272
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2OC1C=C2CC(OCC)OCC
InChIInChI=1S/C15H24O5/c1-4-17-14(18-5-2)8-10-7-13-11(9-12(10)20-13)15(16)19-6-3/h7,11-14H,4-6,8-9H2,1-3H3
InChIKeyHEPKTEACZRKWJD-UHFFFAOYSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139363272) is ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1CC2OC1C=C2CC(OCC)OCC.
What is the InChIKey of ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HEPKTEACZRKWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-17-14(18-5-2)8-10-7-13-11(9-12(10)20-13)15(16)19-6-3/h7,11-14H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139363272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).