1-(3-bromoprop-1-enyl)-4-tert-butylbenzene

C13H17Br — CID 79323485

IUPAC1-(3-bromoprop-1-enyl)-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(C=CCBr)cc1
InChIInChI=1S/C13H17Br/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h4-9H,10H2,1-3H3
InChIKeyKQBSWMJOSWBDML-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.39
Rot. Bonds2

About 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene

1-(3-bromoprop-1-enyl)-4-tert-butylbenzene (PubChem CID 79323485) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(3-bromoprop-1-enyl)-4-tert-butylbenzene
PubChem CID79323485
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-(3-bromoprop-1-enyl)-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(C=CCBr)cc1
InChIInChI=1S/C13H17Br/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h4-9H,10H2,1-3H3
InChIKeyKQBSWMJOSWBDML-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(Z)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 102332044
1-(bromomethyl)-4-[(E)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 10381897
1-tert-butyl-4-(3-phenylprop-1-enyl)benzene
CID 71390379
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341
4-(4-tert-butylphenyl)but-3-enamide
CID 170798132
1-tert-butyl-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 22712636
[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methanol
CID 59816802
3-bromoprop-1-enylbenzene;prop-1-ene
CID 67394567
N-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-N-methylaniline
CID 164888002
(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
CID 95457618
2-[4-(3-bromoprop-1-enyl)phenyl]acetonitrile
CID 169475513
3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 169475031

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene?
The IUPAC name of 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene (CID 79323485) is 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene?
The canonical SMILES for 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene is CC(C)(C)c1ccc(C=CCBr)cc1.
What is the InChIKey of 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene?
The InChIKey is KQBSWMJOSWBDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h4-9H,10H2,1-3H3.
What are the key properties of 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene?
1-(3-bromoprop-1-enyl)-4-tert-butylbenzene has a molecular weight of 253.18 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-enyl)-4-tert-butylbenzene is sourced from PubChem (CID 79323485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).