1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)

C25H48 — CID 161097372

IUPAC1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.Cc1cccc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C15H24.2C5H12/c1-11-9-8-10-12(14(2,3)4)13(11)15(5,6)7;2*1-5(2,3)4/h8-10H,1-7H3;2*1-4H3
InChIKeyUHYUQTNJPNKYGR-UHFFFAOYSA-N
MW348.66 g/mol
LogP8.69
Rot. Bonds

About 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)

1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane) (PubChem CID 161097372) has the molecular formula C25H48 and a molecular weight of 348.66 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane).

Molecular Properties

Compound Name1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
PubChem CID161097372
Molecular FormulaC25H48
Molecular Weight348.66 g/mol
Exact Mass348.38
IUPAC Name1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.Cc1cccc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C15H24.2C5H12/c1-11-9-8-10-12(14(2,3)4)13(11)15(5,6)7;2*1-5(2,3)4/h8-10H,1-7H3;2*1-4H3
InChIKeyUHYUQTNJPNKYGR-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.66
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane
CID 162057738
1-tert-butyl-2-(2-tert-butyl-6-methylphenyl)-3-methylbenzene;ethane
CID 157489586
2-tert-butyl-6-methylphenol
CID 16678
2,3-ditert-butylbenzenethiol
CID 22629957
1-tert-butyl-2,3-dimethylbenzene;isocyanic acid
CID 87249720
2-[2-(2-aminopropan-2-yl)-3-methylphenyl]propan-2-amine
CID 70406014
2-tert-butyl-6-methylphenol;methane
CID 159779150
1-tert-butyl-2-methylbenzene;N,N-dimethylmethanamine;ethane
CID 157275483
1,2,4-tritert-butyl-3-methylbenzene
CID 140854295
bis((2,3-ditert-butylphenyl)phosphane);dichloropalladium
CID 87225466
2-(2,3-ditert-butylphenyl)phenol
CID 19881409
1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326702

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)?
The IUPAC name of 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane) (CID 161097372) is 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane).
What is the SMILES notation for 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)?
The canonical SMILES for 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane) is CC(C)(C)C.CC(C)(C)C.Cc1cccc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)?
The InChIKey is UHYUQTNJPNKYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.2C5H12/c1-11-9-8-10-12(14(2,3)4)13(11)15(5,6)7;2*1-5(2,3)4/h8-10H,1-7H3;2*1-4H3.
What are the key properties of 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)?
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane) has a molecular weight of 348.66 g/mol, XLogP of 8.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane) is sourced from PubChem (CID 161097372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).