7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene

C18H29Br — CID 166902299

IUPAC7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene
SMILESCC1(Br)C=CC=CC(C(CC(C)(C)C)C(C)(C)C)=C1
InChIInChI=1S/C18H29Br/c1-16(2,3)13-15(17(4,5)6)14-10-8-9-11-18(7,19)12-14/h8-12,15H,13H2,1-7H3
InChIKeyCFFVCZLRJARYLU-UHFFFAOYSA-N
MW325.33 g/mol
LogP6.29
Rot. Bonds2

About 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene

7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene (PubChem CID 166902299) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene
PubChem CID166902299
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene
SMILESCC1(Br)C=CC=CC(C(CC(C)(C)C)C(C)(C)C)=C1
InChIInChI=1S/C18H29Br/c1-16(2,3)13-15(17(4,5)6)14-10-8-9-11-18(7,19)12-14/h8-12,15H,13H2,1-7H3
InChIKeyCFFVCZLRJARYLU-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
LogP ≤ 56.29
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 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene (CID 166902299) is 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene is CC1(Br)C=CC=CC(C(CC(C)(C)C)C(C)(C)C)=C1.
What is the InChIKey of 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene?
The InChIKey is CFFVCZLRJARYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br/c1-16(2,3)13-15(17(4,5)6)14-10-8-9-11-18(7,19)12-14/h8-12,15H,13H2,1-7H3.
What are the key properties of 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene?
7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene has a molecular weight of 325.33 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-7-methyl-2-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 166902299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).