1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane

C13H25BrO2 — CID 62106738

IUPAC1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane
SMILESCC(C)OCCOC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrO2/c1-12(2)15-9-10-16-13(11-14)7-5-3-4-6-8-13/h12H,3-11H2,1-2H3
InChIKeyZOSPPTZHGBSURU-UHFFFAOYSA-N
MW293.24 g/mol
LogP3.92
Rot. Bonds6

About 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane

1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane (PubChem CID 62106738) has the molecular formula C13H25BrO2 and a molecular weight of 293.24 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane
PubChem CID62106738
Molecular FormulaC13H25BrO2
Molecular Weight293.24 g/mol
Exact Mass292.10
IUPAC Name1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane
SMILESCC(C)OCCOC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrO2/c1-12(2)15-9-10-16-13(11-14)7-5-3-4-6-8-13/h12H,3-11H2,1-2H3
InChIKeyZOSPPTZHGBSURU-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane (CID 62106738) is 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane is CC(C)OCCOC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane?
The InChIKey is ZOSPPTZHGBSURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO2/c1-12(2)15-9-10-16-13(11-14)7-5-3-4-6-8-13/h12H,3-11H2,1-2H3.
What are the key properties of 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane?
1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane has a molecular weight of 293.24 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cycloheptane is sourced from PubChem (CID 62106738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).