methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate

C8H10O3 — CID 150527286

IUPACmethyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(C1)OC2
InChIInChI=1S/C8H10O3/c1-10-7(9)8-3-2-6(4-8)11-5-8/h2-3,6H,4-5H2,1H3
InChIKeyIDBVLCCLNKLUGT-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.50
Rot. Bonds1

About methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate

methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate (PubChem CID 150527286) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
PubChem CID150527286
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(C1)OC2
InChIInChI=1S/C8H10O3/c1-10-7(9)8-3-2-6(4-8)11-5-8/h2-3,6H,4-5H2,1H3
InChIKeyIDBVLCCLNKLUGT-UHFFFAOYSA-N
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.50
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 methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate?
The IUPAC name of methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate (CID 150527286) is methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate.
What is the SMILES notation for methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate?
The canonical SMILES for methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate is COC(=O)C12C=CC(C1)OC2.
What is the InChIKey of methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate?
The InChIKey is IDBVLCCLNKLUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-10-7(9)8-3-2-6(4-8)11-5-8/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate?
methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate is sourced from PubChem (CID 150527286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).