1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene

C15H21Br — CID 57144020

IUPAC1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene
SMILESCC(CBr)=C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21Br/c1-11(10-16)12(2)13-6-8-14(9-7-13)15(3,4)5/h6-9H,10H2,1-5H3
InChIKeyPIGNOYMDMFZDNT-UHFFFAOYSA-N
MW281.24 g/mol
LogP5.17
Rot. Bonds2

About 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene

1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene (PubChem CID 57144020) has the molecular formula C15H21Br and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene
PubChem CID57144020
Molecular FormulaC15H21Br
Molecular Weight281.24 g/mol
Exact Mass280.08
IUPAC Name1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene
SMILESCC(CBr)=C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21Br/c1-11(10-16)12(2)13-6-8-14(9-7-13)15(3,4)5/h6-9H,10H2,1-5H3
InChIKeyPIGNOYMDMFZDNT-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.24
LogP ≤ 55.17
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-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene?
The IUPAC name of 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene (CID 57144020) is 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene?
The canonical SMILES for 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene is CC(CBr)=C(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene?
The InChIKey is PIGNOYMDMFZDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br/c1-11(10-16)12(2)13-6-8-14(9-7-13)15(3,4)5/h6-9H,10H2,1-5H3.
What are the key properties of 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene?
1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene has a molecular weight of 281.24 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylbut-2-en-2-yl)-4-tert-butylbenzene is sourced from PubChem (CID 57144020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).