1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene

C15H21Br — CID 79323640

IUPAC1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C=C(CBr)C(C)C)cc1C
InChIInChI=1S/C15H21Br/c1-10(2)15(9-16)8-14-7-12(4)11(3)6-13(14)5/h6-8,10H,9H2,1-5H3
InChIKeyTWVCYLZFHALBJL-UHFFFAOYSA-N
MW281.24 g/mol
LogP5.05
Rot. Bonds3

About 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene

1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene (PubChem CID 79323640) has the molecular formula C15H21Br and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene
PubChem CID79323640
Molecular FormulaC15H21Br
Molecular Weight281.24 g/mol
Exact Mass280.08
IUPAC Name1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C=C(CBr)C(C)C)cc1C
InChIInChI=1S/C15H21Br/c1-10(2)15(9-16)8-14-7-12(4)11(3)6-13(14)5/h6-8,10H,9H2,1-5H3
InChIKeyTWVCYLZFHALBJL-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.24
LogP ≤ 55.05
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 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene (CID 79323640) is 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene is Cc1cc(C)c(C=C(CBr)C(C)C)cc1C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene?
The InChIKey is TWVCYLZFHALBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br/c1-10(2)15(9-16)8-14-7-12(4)11(3)6-13(14)5/h6-8,10H,9H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene?
1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene has a molecular weight of 281.24 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-2,4,5-trimethylbenzene is sourced from PubChem (CID 79323640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).