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

C17H31BrO — CID 55191722

IUPAC1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OC2CCCCC2)CC1
InChIInChI=1S/C17H31BrO/c1-16(2,3)14-9-11-17(13-18,12-10-14)19-15-7-5-4-6-8-15/h14-15H,4-13H2,1-3H3
InChIKeyBRHDLGIJUBAFFY-UHFFFAOYSA-N
MW331.34 g/mol
LogP5.71
Rot. Bonds3

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

1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane (PubChem CID 55191722) has the molecular formula C17H31BrO and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane
PubChem CID55191722
Molecular FormulaC17H31BrO
Molecular Weight331.34 g/mol
Exact Mass330.16
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OC2CCCCC2)CC1
InChIInChI=1S/C17H31BrO/c1-16(2,3)14-9-11-17(13-18,12-10-14)19-15-7-5-4-6-8-15/h14-15H,4-13H2,1-3H3
InChIKeyBRHDLGIJUBAFFY-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.71
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-cyclohexyloxycyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane (CID 55191722) is 1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane is CC(C)(C)C1CCC(CBr)(OC2CCCCC2)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane?
The InChIKey is BRHDLGIJUBAFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrO/c1-16(2,3)14-9-11-17(13-18,12-10-14)19-15-7-5-4-6-8-15/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane?
1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane has a molecular weight of 331.34 g/mol, XLogP of 5.71, 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-cyclohexyloxycyclohexane is sourced from PubChem (CID 55191722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).