tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene

C22H32 — CID 165052129

IUPACtert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
SMILESCC(C)(C)c1ccccc1.Cc1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C12H18.C10H14/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-10(2,3)9-7-5-4-6-8-9/h6-8H,1-5H3;4-8H,1-3H3
InChIKeyPVCMJGRQUOZJDX-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.59
Rot. Bonds

About tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene

tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene (PubChem CID 165052129) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
PubChem CID165052129
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Nametert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
SMILESCC(C)(C)c1ccccc1.Cc1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C12H18.C10H14/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-10(2,3)9-7-5-4-6-8-9/h6-8H,1-5H3;4-8H,1-3H3
InChIKeyPVCMJGRQUOZJDX-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
tris(tert-butylbenzene);ethane;toluene
CID 158234120
CID 171375456
CID 171375456
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;molecular nitrogen
CID 146464751
tert-butylbenzene;methanimine
CID 174908280
1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene
CID 165028726
benzenethiol;1-tert-butyl-3-methylbenzene
CID 157301000
3-tert-butylaniline;tert-butylbenzene
CID 158494400

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene?
The IUPAC name of tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene (CID 165052129) is tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene.
What is the SMILES notation for tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene?
The canonical SMILES for tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene is CC(C)(C)c1ccccc1.Cc1cc(C)cc(C(C)(C)C)c1.
What is the InChIKey of tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene?
The InChIKey is PVCMJGRQUOZJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C10H14/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-10(2,3)9-7-5-4-6-8-9/h6-8H,1-5H3;4-8H,1-3H3.
What are the key properties of tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene?
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene has a molecular weight of 296.50 g/mol, XLogP of 6.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene is sourced from PubChem (CID 165052129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).