1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene

C21H26 — CID 170786148

IUPAC1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene
SMILESC=CC(C)Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26/c1-6-16(2)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(3,4)5/h6-14,16H,1,15H2,2-5H3
InChIKeyPBTJOMHRAIIOQR-UHFFFAOYSA-N
MW278.44 g/mol
LogP6.02
Rot. Bonds4

About 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene

1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene (PubChem CID 170786148) has the molecular formula C21H26 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene
PubChem CID170786148
Molecular FormulaC21H26
Molecular Weight278.44 g/mol
Exact Mass278.20
IUPAC Name1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene
SMILESC=CC(C)Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26/c1-6-16(2)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(3,4)5/h6-14,16H,1,15H2,2-5H3
InChIKeyPBTJOMHRAIIOQR-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]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-chloro-4-(2-methylbut-3-enyl)benzene
CID 83931184
3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol
CID 175322908
1-butyl-4-(2-methylbut-3-enyl)benzene
CID 83921809
1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
1-(4-tert-butylphenyl)-3-propan-2-ylsulfanylpropan-2-amine
CID 65132105
1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene
CID 142606160
(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
CID 94905405
1-tert-butyl-4-(2,4,5,5-tetramethylhexyl)benzene
CID 57303246
bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
CID 58260924
3-[(4-tert-butylphenyl)methyl]-4-methylpentan-2-amine
CID 63401736
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679
1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene
CID 57289351

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene?
The IUPAC name of 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene (CID 170786148) is 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene is C=CC(C)Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene?
The InChIKey is PBTJOMHRAIIOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26/c1-6-16(2)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(3,4)5/h6-14,16H,1,15H2,2-5H3.
What are the key properties of 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene?
1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene has a molecular weight of 278.44 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene is sourced from PubChem (CID 170786148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).