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

C8H11O3- — CID 19871360

IUPAC5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC(C(=O)[O-])CC2OC12
InChIInChI=1S/C8H12O3/c1-4-2-5(8(9)10)3-6-7(4)11-6/h4-7H,2-3H2,1H3,(H,9,10)/p-1
InChIKeyIUPVBNDTWKQQRC-UHFFFAOYSA-M
MW155.17 g/mol
LogP-0.45
Rot. Bonds1

About 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 19871360) has the molecular formula C8H11O3- and a molecular weight of 155.17 g/mol. Its IUPAC name is 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID19871360
Molecular FormulaC8H11O3-
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Name5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC(C(=O)[O-])CC2OC12
InChIInChI=1S/C8H12O3/c1-4-2-5(8(9)10)3-6-7(4)11-6/h4-7H,2-3H2,1H3,(H,9,10)/p-1
InChIKeyIUPVBNDTWKQQRC-UHFFFAOYSA-M
XLogP-0.45
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-0.45
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 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 19871360) is 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC1CC(C(=O)[O-])CC2OC12.
What is the InChIKey of 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IUPVBNDTWKQQRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O3/c1-4-2-5(8(9)10)3-6-7(4)11-6/h4-7H,2-3H2,1H3,(H,9,10)/p-1.
What are the key properties of 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 155.17 g/mol, XLogP of -0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 19871360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).