methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C8H10O3 — CID 12669980

IUPACmethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=CC2OC2CC1
InChIInChI=1S/C8H10O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h4,6-7H,2-3H2,1H3
InChIKeyNROOLGYFBIUPJB-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds1

About methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 12669980) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID12669980
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=CC2OC2CC1
InChIInChI=1S/C8H10O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h4,6-7H,2-3H2,1H3
InChIKeyNROOLGYFBIUPJB-UHFFFAOYSA-N
XLogP0.65
TPSA38.83 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 ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 12669980) is methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=CC2OC2CC1.
What is the InChIKey of methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is NROOLGYFBIUPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h4,6-7H,2-3H2,1H3.
What are the key properties of methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 12669980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).