methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate

C8H8O3 — CID 139242829

IUPACmethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
SMILESCOC(=O)C1=CC=CC2OC12
InChIInChI=1S/C8H8O3/c1-10-8(9)5-3-2-4-6-7(5)11-6/h2-4,6-7H,1H3
InChIKeyCYZUPWBNKYXOCE-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.42
Rot. Bonds1

About methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate

methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate (PubChem CID 139242829) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
PubChem CID139242829
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Namemethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
SMILESCOC(=O)C1=CC=CC2OC12
InChIInChI=1S/C8H8O3/c1-10-8(9)5-3-2-4-6-7(5)11-6/h2-4,6-7H,1H3
InChIKeyCYZUPWBNKYXOCE-UHFFFAOYSA-N
XLogP0.42
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.42
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]hepta-2,4-diene-2-carboxylate?
The IUPAC name of methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate (CID 139242829) is methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate.
What is the SMILES notation for methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
The canonical SMILES for methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate is COC(=O)C1=CC=CC2OC12.
What is the InChIKey of methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
The InChIKey is CYZUPWBNKYXOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-10-8(9)5-3-2-4-6-7(5)11-6/h2-4,6-7H,1H3.
What are the key properties of methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate?
methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate has a molecular weight of 152.15 g/mol, XLogP of 0.42, 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]hepta-2,4-diene-2-carboxylate is sourced from PubChem (CID 139242829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).