1-bromo-3,5-dihexylbenzene

C18H29Br — CID 67002258

IUPAC1-bromo-3,5-dihexylbenzene
SMILESCCCCCCc1cc(Br)cc(CCCCCC)c1
InChIInChI=1S/C18H29Br/c1-3-5-7-9-11-16-13-17(15-18(19)14-16)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyFVTKYSBFHHVYJG-UHFFFAOYSA-N
MW325.33 g/mol
LogP6.69
Rot. Bonds10

About 1-bromo-3,5-dihexylbenzene

1-bromo-3,5-dihexylbenzene (PubChem CID 67002258) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-bromo-3,5-dihexylbenzene.

Molecular Properties

Compound Name1-bromo-3,5-dihexylbenzene
PubChem CID67002258
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name1-bromo-3,5-dihexylbenzene
SMILESCCCCCCc1cc(Br)cc(CCCCCC)c1
InChIInChI=1S/C18H29Br/c1-3-5-7-9-11-16-13-17(15-18(19)14-16)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyFVTKYSBFHHVYJG-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-dihexylbenzene?
The IUPAC name of 1-bromo-3,5-dihexylbenzene (CID 67002258) is 1-bromo-3,5-dihexylbenzene.
What is the SMILES notation for 1-bromo-3,5-dihexylbenzene?
The canonical SMILES for 1-bromo-3,5-dihexylbenzene is CCCCCCc1cc(Br)cc(CCCCCC)c1.
What is the InChIKey of 1-bromo-3,5-dihexylbenzene?
The InChIKey is FVTKYSBFHHVYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br/c1-3-5-7-9-11-16-13-17(15-18(19)14-16)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 1-bromo-3,5-dihexylbenzene?
1-bromo-3,5-dihexylbenzene has a molecular weight of 325.33 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-dihexylbenzene is sourced from PubChem (CID 67002258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).