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

C14H19Br — CID 170497666

IUPAC1-(4-bromobut-1-enyl)-3-tert-butylbenzene
SMILESCC(C)(C)c1cccc(C=CCCBr)c1
InChIInChI=1S/C14H19Br/c1-14(2,3)13-9-6-8-12(11-13)7-4-5-10-15/h4,6-9,11H,5,10H2,1-3H3
InChIKeyDYFKRUAEYWIFQM-UHFFFAOYSA-N
MW267.21 g/mol
LogP4.78
Rot. Bonds3

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

1-(4-bromobut-1-enyl)-3-tert-butylbenzene (PubChem CID 170497666) has the molecular formula C14H19Br and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-(4-bromobut-1-enyl)-3-tert-butylbenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-enyl)-3-tert-butylbenzene
PubChem CID170497666
Molecular FormulaC14H19Br
Molecular Weight267.21 g/mol
Exact Mass266.07
IUPAC Name1-(4-bromobut-1-enyl)-3-tert-butylbenzene
SMILESCC(C)(C)c1cccc(C=CCCBr)c1
InChIInChI=1S/C14H19Br/c1-14(2,3)13-9-6-8-12(11-13)7-4-5-10-15/h4,6-9,11H,5,10H2,1-3H3
InChIKeyDYFKRUAEYWIFQM-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 54.78
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 1-(4-bromobut-1-enyl)-3-tert-butylbenzene?
The IUPAC name of 1-(4-bromobut-1-enyl)-3-tert-butylbenzene (CID 170497666) is 1-(4-bromobut-1-enyl)-3-tert-butylbenzene.
What is the SMILES notation for 1-(4-bromobut-1-enyl)-3-tert-butylbenzene?
The canonical SMILES for 1-(4-bromobut-1-enyl)-3-tert-butylbenzene is CC(C)(C)c1cccc(C=CCCBr)c1.
What is the InChIKey of 1-(4-bromobut-1-enyl)-3-tert-butylbenzene?
The InChIKey is DYFKRUAEYWIFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br/c1-14(2,3)13-9-6-8-12(11-13)7-4-5-10-15/h4,6-9,11H,5,10H2,1-3H3.
What are the key properties of 1-(4-bromobut-1-enyl)-3-tert-butylbenzene?
1-(4-bromobut-1-enyl)-3-tert-butylbenzene has a molecular weight of 267.21 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-enyl)-3-tert-butylbenzene is sourced from PubChem (CID 170497666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).