4-(3-bromobutyl)-1,2-dimethylcyclohexane

C12H23Br — CID 64738699

IUPAC4-(3-bromobutyl)-1,2-dimethylcyclohexane
SMILESCC(Br)CCC1CCC(C)C(C)C1
InChIInChI=1S/C12H23Br/c1-9-4-6-12(8-10(9)2)7-5-11(3)13/h9-12H,4-8H2,1-3H3
InChIKeyGGDXRMYIEBRXRN-UHFFFAOYSA-N
MW247.22 g/mol
LogP4.62
Rot. Bonds3

About 4-(3-bromobutyl)-1,2-dimethylcyclohexane

4-(3-bromobutyl)-1,2-dimethylcyclohexane (PubChem CID 64738699) has the molecular formula C12H23Br and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-(3-bromobutyl)-1,2-dimethylcyclohexane.

Molecular Properties

Compound Name4-(3-bromobutyl)-1,2-dimethylcyclohexane
PubChem CID64738699
Molecular FormulaC12H23Br
Molecular Weight247.22 g/mol
Exact Mass246.10
IUPAC Name4-(3-bromobutyl)-1,2-dimethylcyclohexane
SMILESCC(Br)CCC1CCC(C)C(C)C1
InChIInChI=1S/C12H23Br/c1-9-4-6-12(8-10(9)2)7-5-11(3)13/h9-12H,4-8H2,1-3H3
InChIKeyGGDXRMYIEBRXRN-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
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-(3-bromobutyl)-1,2-dimethylcyclohexane?
The IUPAC name of 4-(3-bromobutyl)-1,2-dimethylcyclohexane (CID 64738699) is 4-(3-bromobutyl)-1,2-dimethylcyclohexane.
What is the SMILES notation for 4-(3-bromobutyl)-1,2-dimethylcyclohexane?
The canonical SMILES for 4-(3-bromobutyl)-1,2-dimethylcyclohexane is CC(Br)CCC1CCC(C)C(C)C1.
What is the InChIKey of 4-(3-bromobutyl)-1,2-dimethylcyclohexane?
The InChIKey is GGDXRMYIEBRXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Br/c1-9-4-6-12(8-10(9)2)7-5-11(3)13/h9-12H,4-8H2,1-3H3.
What are the key properties of 4-(3-bromobutyl)-1,2-dimethylcyclohexane?
4-(3-bromobutyl)-1,2-dimethylcyclohexane has a molecular weight of 247.22 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobutyl)-1,2-dimethylcyclohexane is sourced from PubChem (CID 64738699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).