methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C8H12O3 — CID 12770164

IUPACmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1CCC2OC2C1
InChIInChI=1S/C8H12O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3
InChIKeyQCGKUFZYSPBMAY-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.73
Rot. Bonds1

About methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 12770164) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID12770164
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1CCC2OC2C1
InChIInChI=1S/C8H12O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3
InChIKeyQCGKUFZYSPBMAY-UHFFFAOYSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.73
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]heptane-3-carboxylate?
The IUPAC name of methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 12770164) is methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)C1CCC2OC2C1.
What is the InChIKey of methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is QCGKUFZYSPBMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3.
What are the key properties of methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.73, 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]heptane-3-carboxylate is sourced from PubChem (CID 12770164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).