4-[1-(bromomethyl)cycloheptyl]oxyoxane

C13H23BrO2 — CID 62114026

IUPAC4-[1-(bromomethyl)cycloheptyl]oxyoxane
SMILESBrCC1(OC2CCOCC2)CCCCCC1
InChIInChI=1S/C13H23BrO2/c14-11-13(7-3-1-2-4-8-13)16-12-5-9-15-10-6-12/h12H,1-11H2
InChIKeyOUGBUWIIWUTJBT-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.67
Rot. Bonds3

About 4-[1-(bromomethyl)cycloheptyl]oxyoxane

4-[1-(bromomethyl)cycloheptyl]oxyoxane (PubChem CID 62114026) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[1-(bromomethyl)cycloheptyl]oxyoxane.

Molecular Properties

Compound Name4-[1-(bromomethyl)cycloheptyl]oxyoxane
PubChem CID62114026
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name4-[1-(bromomethyl)cycloheptyl]oxyoxane
SMILESBrCC1(OC2CCOCC2)CCCCCC1
InChIInChI=1S/C13H23BrO2/c14-11-13(7-3-1-2-4-8-13)16-12-5-9-15-10-6-12/h12H,1-11H2
InChIKeyOUGBUWIIWUTJBT-UHFFFAOYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(bromomethyl)cycloheptyl]oxyoxane?
The IUPAC name of 4-[1-(bromomethyl)cycloheptyl]oxyoxane (CID 62114026) is 4-[1-(bromomethyl)cycloheptyl]oxyoxane.
What is the SMILES notation for 4-[1-(bromomethyl)cycloheptyl]oxyoxane?
The canonical SMILES for 4-[1-(bromomethyl)cycloheptyl]oxyoxane is BrCC1(OC2CCOCC2)CCCCCC1.
What is the InChIKey of 4-[1-(bromomethyl)cycloheptyl]oxyoxane?
The InChIKey is OUGBUWIIWUTJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO2/c14-11-13(7-3-1-2-4-8-13)16-12-5-9-15-10-6-12/h12H,1-11H2.
What are the key properties of 4-[1-(bromomethyl)cycloheptyl]oxyoxane?
4-[1-(bromomethyl)cycloheptyl]oxyoxane has a molecular weight of 291.23 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(bromomethyl)cycloheptyl]oxyoxane is sourced from PubChem (CID 62114026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).