ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate

C10H14O3 — CID 66874541

IUPACethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1(C)OC2C=CC1C2
InChIInChI=1S/C10H14O3/c1-3-12-9(11)10(2)7-4-5-8(6-7)13-10/h4-5,7-8H,3,6H2,1-2H3
InChIKeyUOQMYLGGLBPQIF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds2

About ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate

ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 66874541) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID66874541
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1(C)OC2C=CC1C2
InChIInChI=1S/C10H14O3/c1-3-12-9(11)10(2)7-4-5-8(6-7)13-10/h4-5,7-8H,3,6H2,1-2H3
InChIKeyUOQMYLGGLBPQIF-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 66874541) is ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate is CCOC(=O)C1(C)OC2C=CC1C2.
What is the InChIKey of ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is UOQMYLGGLBPQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-12-9(11)10(2)7-4-5-8(6-7)13-10/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 66874541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).