1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane

C16H31Br — CID 107893201

IUPAC1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane
SMILESCCCC(C)C1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31Br/c1-6-7-13(2)16(12-17)10-8-14(9-11-16)15(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyXQSVZCVBFYIRIM-UHFFFAOYSA-N
MW303.33 g/mol
LogP6.04
Rot. Bonds4

About 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane

1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane (PubChem CID 107893201) has the molecular formula C16H31Br and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane
PubChem CID107893201
Molecular FormulaC16H31Br
Molecular Weight303.33 g/mol
Exact Mass302.16
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane
SMILESCCCC(C)C1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31Br/c1-6-7-13(2)16(12-17)10-8-14(9-11-16)15(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyXQSVZCVBFYIRIM-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.33
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(Bromomethyl)-4-tert-butylcyclohexane
CID 13175542
1-(Bromomethyl)-4-ethylcyclohexane
CID 15217371
4-(2-Bromoethyl)-1,1-dimethylcyclohexane
CID 22289894
1-(Bromomethyl)-1-ethylcyclohexane
CID 66050421
3-(Bromomethyl)-1,1-dimethylcyclohexane
CID 66469251
4-(Bromomethyl)-1,1-dimethylcyclohexane
CID 66469450
1-(Bromomethyl)-4-(propan-2-yl)cyclohexane
CID 66469852
2-(Bromomethyl)-1,1-dimethylcyclohexane
CID 79853297
5-(Bromomethyl)-1,1,3,3-tetramethylcyclohexane
CID 103961525
6-(2-Bromoethyl)spiro[2.5]octane
CID 155820887
5-(2-Bromoethyl)-1,1,3,3-tetramethylcyclohexane
CID 167724263
1-Bromo-4-tert-butyl-1-methylcyclohexane
CID 15169230

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane (CID 107893201) is 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane is CCCC(C)C1(CBr)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane?
The InChIKey is XQSVZCVBFYIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Br/c1-6-7-13(2)16(12-17)10-8-14(9-11-16)15(3,4)5/h13-14H,6-12H2,1-5H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane?
1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane has a molecular weight of 303.33 g/mol, XLogP of 6.04, 4 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-pentan-2-ylcyclohexane is sourced from PubChem (CID 107893201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).