1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane

C14H27BrO2 — CID 55036265

IUPAC1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
SMILESCOCCOC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H27BrO2/c1-13(2,3)12-5-7-14(11-15,8-6-12)17-10-9-16-4/h12H,5-11H2,1-4H3
InChIKeyJWRSDVNZVFDCEZ-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.02
Rot. Bonds5

About 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane

1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane (PubChem CID 55036265) has the molecular formula C14H27BrO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
PubChem CID55036265
Molecular FormulaC14H27BrO2
Molecular Weight307.27 g/mol
Exact Mass306.12
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
SMILESCOCCOC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H27BrO2/c1-13(2,3)12-5-7-14(11-15,8-6-12)17-10-9-16-4/h12H,5-11H2,1-4H3
InChIKeyJWRSDVNZVFDCEZ-UHFFFAOYSA-N
XLogP4.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.02
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)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane (CID 55036265) is 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane is COCCOC1(CBr)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane?
The InChIKey is JWRSDVNZVFDCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO2/c1-13(2,3)12-5-7-14(11-15,8-6-12)17-10-9-16-4/h12H,5-11H2,1-4H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane?
1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane has a molecular weight of 307.27 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane is sourced from PubChem (CID 55036265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).