3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene

C18H27Br — CID 63473396

IUPAC3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene
SMILESCC(C)C1CCC(Br)C(CCCc2ccccc2)C1
InChIInChI=1S/C18H27Br/c1-14(2)16-11-12-18(19)17(13-16)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3
InChIKeyIXUWWNCQJJRUFQ-UHFFFAOYSA-N
MW323.32 g/mol
LogP5.85
Rot. Bonds5

About 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene

3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene (PubChem CID 63473396) has the molecular formula C18H27Br and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene.

Molecular Properties

Compound Name3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene
PubChem CID63473396
Molecular FormulaC18H27Br
Molecular Weight323.32 g/mol
Exact Mass322.13
IUPAC Name3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene
SMILESCC(C)C1CCC(Br)C(CCCc2ccccc2)C1
InChIInChI=1S/C18H27Br/c1-14(2)16-11-12-18(19)17(13-16)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3
InChIKeyIXUWWNCQJJRUFQ-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.32
LogP ≤ 55.85
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 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene?
The IUPAC name of 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene (CID 63473396) is 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene.
What is the SMILES notation for 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene?
The canonical SMILES for 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene is CC(C)C1CCC(Br)C(CCCc2ccccc2)C1.
What is the InChIKey of 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene?
The InChIKey is IXUWWNCQJJRUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br/c1-14(2)16-11-12-18(19)17(13-16)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3.
What are the key properties of 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene?
3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene has a molecular weight of 323.32 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-propan-2-ylcyclohexyl)propylbenzene is sourced from PubChem (CID 63473396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).