1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane

C15H27BrO — CID 63474775

IUPAC1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OC2CCC2)CC1
InChIInChI=1S/C15H27BrO/c1-14(2,3)12-7-9-15(11-16,10-8-12)17-13-5-4-6-13/h12-13H,4-11H2,1-3H3
InChIKeyYNWNLPZNAALUQO-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.93
Rot. Bonds3

About 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane

1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane (PubChem CID 63474775) has the molecular formula C15H27BrO and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane
PubChem CID63474775
Molecular FormulaC15H27BrO
Molecular Weight303.28 g/mol
Exact Mass302.12
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OC2CCC2)CC1
InChIInChI=1S/C15H27BrO/c1-14(2,3)12-7-9-15(11-16,10-8-12)17-13-5-4-6-13/h12-13H,4-11H2,1-3H3
InChIKeyYNWNLPZNAALUQO-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane (CID 63474775) is 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane is CC(C)(C)C1CCC(CBr)(OC2CCC2)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane?
The InChIKey is YNWNLPZNAALUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO/c1-14(2,3)12-7-9-15(11-16,10-8-12)17-13-5-4-6-13/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane?
1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane has a molecular weight of 303.28 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane is sourced from PubChem (CID 63474775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).