1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane

C12H23BrO2 — CID 62112038

IUPAC1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane
SMILESCCOCCOC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrO2/c1-2-14-9-10-15-12(11-13)7-5-3-4-6-8-12/h2-11H2,1H3
InChIKeyIDTCZBMTKQVREX-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.53
Rot. Bonds6

About 1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane

1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane (PubChem CID 62112038) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane
PubChem CID62112038
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane
SMILESCCOCCOC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrO2/c1-2-14-9-10-15-12(11-13)7-5-3-4-6-8-12/h2-11H2,1H3
InChIKeyIDTCZBMTKQVREX-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.53
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-ethoxyethoxy)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane (CID 62112038) is 1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane is CCOCCOC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane?
The InChIKey is IDTCZBMTKQVREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-2-14-9-10-15-12(11-13)7-5-3-4-6-8-12/h2-11H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane?
1-(bromomethyl)-1-(2-ethoxyethoxy)cycloheptane has a molecular weight of 279.22 g/mol, XLogP of 3.53, 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-ethoxyethoxy)cycloheptane is sourced from PubChem (CID 62112038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).