4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene

C18H27Br — CID 64767076

IUPAC4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
SMILESCc1ccc(C(C)(C)C2CCC(C)CC2Br)cc1C
InChIInChI=1S/C18H27Br/c1-12-6-9-16(17(19)10-12)18(4,5)15-8-7-13(2)14(3)11-15/h7-8,11-12,16-17H,6,9-10H2,1-5H3
InChIKeyYAKVREGRAPLKGQ-UHFFFAOYSA-N
MW323.32 g/mol
LogP5.78
Rot. Bonds2

About 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene

4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene (PubChem CID 64767076) has the molecular formula C18H27Br and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
PubChem CID64767076
Molecular FormulaC18H27Br
Molecular Weight323.32 g/mol
Exact Mass322.13
IUPAC Name4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene
SMILESCc1ccc(C(C)(C)C2CCC(C)CC2Br)cc1C
InChIInChI=1S/C18H27Br/c1-12-6-9-16(17(19)10-12)18(4,5)15-8-7-13(2)14(3)11-15/h7-8,11-12,16-17H,6,9-10H2,1-5H3
InChIKeyYAKVREGRAPLKGQ-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.32
LogP ≤ 55.78
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-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene (CID 64767076) is 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene is Cc1ccc(C(C)(C)C2CCC(C)CC2Br)cc1C.
What is the InChIKey of 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene?
The InChIKey is YAKVREGRAPLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br/c1-12-6-9-16(17(19)10-12)18(4,5)15-8-7-13(2)14(3)11-15/h7-8,11-12,16-17H,6,9-10H2,1-5H3.
What are the key properties of 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene?
4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene has a molecular weight of 323.32 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1,2-dimethylbenzene is sourced from PubChem (CID 64767076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).