7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate

C14H22O3 — CID 18671131

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate
SMILESO=C(OCC1CCC2OC2C1)C1CCCCC1
InChIInChI=1S/C14H22O3/c15-14(11-4-2-1-3-5-11)16-9-10-6-7-12-13(8-10)17-12/h10-13H,1-9H2
InChIKeyUWDQRNZPRHNQOV-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.68
Rot. Bonds3

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate (PubChem CID 18671131) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate
PubChem CID18671131
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate
SMILESO=C(OCC1CCC2OC2C1)C1CCCCC1
InChIInChI=1S/C14H22O3/c15-14(11-4-2-1-3-5-11)16-9-10-6-7-12-13(8-10)17-12/h10-13H,1-9H2
InChIKeyUWDQRNZPRHNQOV-UHFFFAOYSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.68
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 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate (CID 18671131) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate is O=C(OCC1CCC2OC2C1)C1CCCCC1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate?
The InChIKey is UWDQRNZPRHNQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c15-14(11-4-2-1-3-5-11)16-9-10-6-7-12-13(8-10)17-12/h10-13H,1-9H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl cyclohexanecarboxylate is sourced from PubChem (CID 18671131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).