1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene

C17H26Br2 — CID 114201469

IUPAC1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene
SMILESCc1ccc(C(CBr)(CBr)CC(C)CC(C)C)cc1
InChIInChI=1S/C17H26Br2/c1-13(2)9-15(4)10-17(11-18,12-19)16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3
InChIKeyGYLNIYGQZRRTFL-UHFFFAOYSA-N
MW390.20 g/mol
LogP6.09
Rot. Bonds7

About 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene

1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene (PubChem CID 114201469) has the molecular formula C17H26Br2 and a molecular weight of 390.20 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene
PubChem CID114201469
Molecular FormulaC17H26Br2
Molecular Weight390.20 g/mol
Exact Mass388.04
IUPAC Name1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene
SMILESCc1ccc(C(CBr)(CBr)CC(C)CC(C)C)cc1
InChIInChI=1S/C17H26Br2/c1-13(2)9-15(4)10-17(11-18,12-19)16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3
InChIKeyGYLNIYGQZRRTFL-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.20
LogP ≤ 56.09
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-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene (CID 114201469) is 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene is Cc1ccc(C(CBr)(CBr)CC(C)CC(C)C)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene?
The InChIKey is GYLNIYGQZRRTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Br2/c1-13(2)9-15(4)10-17(11-18,12-19)16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene?
1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene has a molecular weight of 390.20 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene is sourced from PubChem (CID 114201469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).