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

C17H33Br — CID 66048481

IUPAC1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane
SMILESCCCCCCC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33Br/c1-5-6-7-8-11-17(14-18)12-9-15(10-13-17)16(2,3)4/h15H,5-14H2,1-4H3
InChIKeyLLQXOPUGLBBAKE-UHFFFAOYSA-N
MW317.36 g/mol
LogP6.57
Rot. Bonds6

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

1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane (PubChem CID 66048481) has the molecular formula C17H33Br and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane
PubChem CID66048481
Molecular FormulaC17H33Br
Molecular Weight317.36 g/mol
Exact Mass316.18
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane
SMILESCCCCCCC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33Br/c1-5-6-7-8-11-17(14-18)12-9-15(10-13-17)16(2,3)4/h15H,5-14H2,1-4H3
InChIKeyLLQXOPUGLBBAKE-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.36
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-1-octylcyclohexyl)methanol
CID 66026572
N-[(4-tert-butyl-1-hexylcyclohexyl)methyl]cyclopropanamine
CID 63507892
1-(bromomethyl)-4-butyl-1-octylcyclohexane
CID 66047977
1-(4-tert-butyl-1-pentylcyclohexyl)-N-methylmethanamine
CID 63509791
[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl-trimethylsilane
CID 106324159
1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane
CID 63468622
N-[(4-tert-butyl-1-propylcyclohexyl)methyl]cyclopropanamine
CID 55197381
N-[(1-butyl-4-tert-butylcyclohexyl)methyl]-2-methoxyethanamine
CID 63509628
3-(bromomethyl)-3-nonyloxolane
CID 66050745
ethane;1-ethyl-1-hexylcyclopropane
CID 143025428
[4-tert-butyl-1-(3-phenylpropyl)cyclohexyl]methanol
CID 66024369
N-[[4-tert-butyl-1-(3-methoxypropyl)cyclohexyl]methyl]cyclopropanamine
CID 62725035

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane (CID 66048481) is 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane is CCCCCCC1(CBr)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane?
The InChIKey is LLQXOPUGLBBAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33Br/c1-5-6-7-8-11-17(14-18)12-9-15(10-13-17)16(2,3)4/h15H,5-14H2,1-4H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane?
1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane has a molecular weight of 317.36 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane is sourced from PubChem (CID 66048481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).