2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene

C16H25Br — CID 66049138

IUPAC2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene
SMILESCCCC(C)(CBr)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C16H25Br/c1-6-7-16(5,11-17)10-15-13(3)8-12(2)9-14(15)4/h8-9H,6-7,10-11H2,1-5H3
InChIKeyHZKMSFSDNTYOIA-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.36
Rot. Bonds5

About 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene

2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene (PubChem CID 66049138) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene
PubChem CID66049138
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene
SMILESCCCC(C)(CBr)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C16H25Br/c1-6-7-16(5,11-17)10-15-13(3)8-12(2)9-14(15)4/h8-9H,6-7,10-11H2,1-5H3
InChIKeyHZKMSFSDNTYOIA-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 55.36
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 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene (CID 66049138) is 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene is CCCC(C)(CBr)Cc1c(C)cc(C)cc1C.
What is the InChIKey of 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene?
The InChIKey is HZKMSFSDNTYOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-6-7-16(5,11-17)10-15-13(3)8-12(2)9-14(15)4/h8-9H,6-7,10-11H2,1-5H3.
What are the key properties of 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene?
2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 66049138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).