1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene

C13H17Br — CID 101266043

IUPAC1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene
SMILESCC(C)(C)/C=C/Cc1ccccc1Br
InChIInChI=1S/C13H17Br/c1-13(2,3)10-6-8-11-7-4-5-9-12(11)14/h4-7,9-10H,8H2,1-3H3/b10-6+
InChIKeyFZHYELFKXWEPPU-UXBLZVDNSA-N
MW253.18 g/mol
LogP4.59
Rot. Bonds2

About 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene

1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene (PubChem CID 101266043) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene
PubChem CID101266043
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene
SMILESCC(C)(C)/C=C/Cc1ccccc1Br
InChIInChI=1S/C13H17Br/c1-13(2,3)10-6-8-11-7-4-5-9-12(11)14/h4-7,9-10H,8H2,1-3H3/b10-6+
InChIKeyFZHYELFKXWEPPU-UXBLZVDNSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-[(E)-3-phenylprop-2-enyl]benzene
CID 10923714
1-[(E)-3-(2-bromophenyl)prop-1-enyl]pyrrolidine
CID 101454658
methyl (Z)-5-(2-bromophenyl)pent-3-enoate
CID 117267944
1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene
CID 102642227
[1-(2-bromophenyl)-2-methylpropan-2-yl]azanium
CID 156884808
1-bromo-2-(2,2-difluoropropyl)benzene
CID 84698254
1-bromo-2-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 58013688
N,N-bis[(2-bromophenyl)methyl]-2-methylpropan-2-amine
CID 90670860
1-bromo-2-(3-bromo-2,2-dimethylpropyl)benzene
CID 66049057
1-bromo-2-prop-2-enylbenzene;triphenylphosphane
CID 88699732
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
1-(2-bromophenyl)-2-phenylpropan-2-ol
CID 60798344

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene?
The IUPAC name of 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene (CID 101266043) is 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene.
What is the SMILES notation for 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene?
The canonical SMILES for 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene is CC(C)(C)/C=C/Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene?
The InChIKey is FZHYELFKXWEPPU-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H17Br/c1-13(2,3)10-6-8-11-7-4-5-9-12(11)14/h4-7,9-10H,8H2,1-3H3/b10-6+.
What are the key properties of 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene?
1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene has a molecular weight of 253.18 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(E)-4,4-dimethylpent-2-enyl]benzene is sourced from PubChem (CID 101266043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).