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

C13H20O3 — CID 23342698

IUPACcyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC1CCCCC1)C1CCC2OC2C1
InChIInChI=1S/C13H20O3/c14-13(15-10-4-2-1-3-5-10)9-6-7-11-12(8-9)16-11/h9-12H,1-8H2
InChIKeyZKZSQIGHSRBWQR-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.43
Rot. Bonds2

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

cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 23342698) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID23342698
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namecyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC1CCCCC1)C1CCC2OC2C1
InChIInChI=1S/C13H20O3/c14-13(15-10-4-2-1-3-5-10)9-6-7-11-12(8-9)16-11/h9-12H,1-8H2
InChIKeyZKZSQIGHSRBWQR-UHFFFAOYSA-N
XLogP2.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.43
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 cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 23342698) is cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OC1CCCCC1)C1CCC2OC2C1.
What is the InChIKey of cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ZKZSQIGHSRBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c14-13(15-10-4-2-1-3-5-10)9-6-7-11-12(8-9)16-11/h9-12H,1-8H2.
What are the key properties of cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 23342698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).