4-(1-bromobutyl)-1,1-dimethylcyclohexane

C12H23Br — CID 83050942

IUPAC4-(1-bromobutyl)-1,1-dimethylcyclohexane
SMILESCCCC(Br)C1CCC(C)(C)CC1
InChIInChI=1S/C12H23Br/c1-4-5-11(13)10-6-8-12(2,3)9-7-10/h10-11H,4-9H2,1-3H3
InChIKeyWTCRGPCHHHQYEU-UHFFFAOYSA-N
MW247.22 g/mol
LogP4.77
Rot. Bonds3

About 4-(1-bromobutyl)-1,1-dimethylcyclohexane

4-(1-bromobutyl)-1,1-dimethylcyclohexane (PubChem CID 83050942) has the molecular formula C12H23Br and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-(1-bromobutyl)-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name4-(1-bromobutyl)-1,1-dimethylcyclohexane
PubChem CID83050942
Molecular FormulaC12H23Br
Molecular Weight247.22 g/mol
Exact Mass246.10
IUPAC Name4-(1-bromobutyl)-1,1-dimethylcyclohexane
SMILESCCCC(Br)C1CCC(C)(C)CC1
InChIInChI=1S/C12H23Br/c1-4-5-11(13)10-6-8-12(2,3)9-7-10/h10-11H,4-9H2,1-3H3
InChIKeyWTCRGPCHHHQYEU-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-(1-bromobutyl)-1,1-dimethylcyclohexane?
The IUPAC name of 4-(1-bromobutyl)-1,1-dimethylcyclohexane (CID 83050942) is 4-(1-bromobutyl)-1,1-dimethylcyclohexane.
What is the SMILES notation for 4-(1-bromobutyl)-1,1-dimethylcyclohexane?
The canonical SMILES for 4-(1-bromobutyl)-1,1-dimethylcyclohexane is CCCC(Br)C1CCC(C)(C)CC1.
What is the InChIKey of 4-(1-bromobutyl)-1,1-dimethylcyclohexane?
The InChIKey is WTCRGPCHHHQYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Br/c1-4-5-11(13)10-6-8-12(2,3)9-7-10/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-(1-bromobutyl)-1,1-dimethylcyclohexane?
4-(1-bromobutyl)-1,1-dimethylcyclohexane has a molecular weight of 247.22 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromobutyl)-1,1-dimethylcyclohexane is sourced from PubChem (CID 83050942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).