3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene

C16H25Br — CID 114876112

IUPAC3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene
SMILESCCC(C)CC(Br)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H25Br/c1-7-10(2)8-15(17)16-13(5)11(3)9-12(4)14(16)6/h9-10,15H,7-8H2,1-6H3
InChIKeyBSCKXIRELMMFMW-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.79
Rot. Bonds4

About 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene

3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene (PubChem CID 114876112) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene
PubChem CID114876112
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene
SMILESCCC(C)CC(Br)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H25Br/c1-7-10(2)8-15(17)16-13(5)11(3)9-12(4)14(16)6/h9-10,15H,7-8H2,1-6H3
InChIKeyBSCKXIRELMMFMW-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 55.79
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-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene (CID 114876112) is 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene is CCC(C)CC(Br)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is BSCKXIRELMMFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-7-10(2)8-15(17)16-13(5)11(3)9-12(4)14(16)6/h9-10,15H,7-8H2,1-6H3.
What are the key properties of 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene?
3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3-methylpentyl)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 114876112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).