3-(bromomethyl)hex-1-enylbenzene

C13H17Br — CID 91228511

IUPAC3-(bromomethyl)hex-1-enylbenzene
SMILESCCCC(C=Cc1ccccc1)CBr
InChIInChI=1S/C13H17Br/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h3-5,7-10,13H,2,6,11H2,1H3
InChIKeySGXGAZLXYLTEHC-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.51
Rot. Bonds5

About 3-(bromomethyl)hex-1-enylbenzene

3-(bromomethyl)hex-1-enylbenzene (PubChem CID 91228511) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 3-(bromomethyl)hex-1-enylbenzene.

Molecular Properties

Compound Name3-(bromomethyl)hex-1-enylbenzene
PubChem CID91228511
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name3-(bromomethyl)hex-1-enylbenzene
SMILESCCCC(C=Cc1ccccc1)CBr
InChIInChI=1S/C13H17Br/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h3-5,7-10,13H,2,6,11H2,1H3
InChIKeySGXGAZLXYLTEHC-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.51
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

4-[2,6-bis(2-phenylethenyl)nonyl]phenol
CID 57293766
(2S)-2-ethyl-4-phenylbut-3-en-1-ol
CID 71353215
2-[(E)-2-phenylethenyl]pentanenitrile
CID 102025901
[(E)-3-methylhept-1-enyl]benzene
CID 12949923
[(E)-3-(nitromethyl)hept-1-enyl]benzene
CID 134966329
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
CID 91112579
CID 91112579
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
3-methoxypent-1-enylbenzene
CID 71364960

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)hex-1-enylbenzene?
The IUPAC name of 3-(bromomethyl)hex-1-enylbenzene (CID 91228511) is 3-(bromomethyl)hex-1-enylbenzene.
What is the SMILES notation for 3-(bromomethyl)hex-1-enylbenzene?
The canonical SMILES for 3-(bromomethyl)hex-1-enylbenzene is CCCC(C=Cc1ccccc1)CBr.
What is the InChIKey of 3-(bromomethyl)hex-1-enylbenzene?
The InChIKey is SGXGAZLXYLTEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h3-5,7-10,13H,2,6,11H2,1H3.
What are the key properties of 3-(bromomethyl)hex-1-enylbenzene?
3-(bromomethyl)hex-1-enylbenzene has a molecular weight of 253.18 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)hex-1-enylbenzene is sourced from PubChem (CID 91228511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).