ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H22O5 — CID 122646770

IUPACethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2C=CC1(C(OCC)OCC)O2
InChIInChI=1S/C14H22O5/c1-4-16-12(15)11-9-10-7-8-14(11,19-10)13(17-5-2)18-6-3/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyRTRKTZGLIHIQFP-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.66
Rot. Bonds7

About ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 122646770) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID122646770
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2C=CC1(C(OCC)OCC)O2
InChIInChI=1S/C14H22O5/c1-4-16-12(15)11-9-10-7-8-14(11,19-10)13(17-5-2)18-6-3/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyRTRKTZGLIHIQFP-UHFFFAOYSA-N
XLogP1.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.66
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 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 122646770) is ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1CC2C=CC1(C(OCC)OCC)O2.
What is the InChIKey of ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RTRKTZGLIHIQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-16-12(15)11-9-10-7-8-14(11,19-10)13(17-5-2)18-6-3/h7-8,10-11,13H,4-6,9H2,1-3H3.
What are the key properties of ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 122646770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).