2-tert-butyl-1,4-dimethylbenzene;pentane

C17H30 — CID 142249583

IUPAC2-tert-butyl-1,4-dimethylbenzene;pentane
SMILESCCCCC.Cc1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C12H18.C5H12/c1-9-6-7-10(2)11(8-9)12(3,4)5;1-3-5-4-2/h6-8H,1-5H3;3-5H2,1-2H3
InChIKeyJOPUFODJJDBDLK-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.80
Rot. Bonds2

About 2-tert-butyl-1,4-dimethylbenzene;pentane

2-tert-butyl-1,4-dimethylbenzene;pentane (PubChem CID 142249583) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is 2-tert-butyl-1,4-dimethylbenzene;pentane.

Molecular Properties

Compound Name2-tert-butyl-1,4-dimethylbenzene;pentane
PubChem CID142249583
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name2-tert-butyl-1,4-dimethylbenzene;pentane
SMILESCCCCC.Cc1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C12H18.C5H12/c1-9-6-7-10(2)11(8-9)12(3,4)5;1-3-5-4-2/h6-8H,1-5H3;3-5H2,1-2H3
InChIKeyJOPUFODJJDBDLK-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-dimethylbenzene;pentane?
The IUPAC name of 2-tert-butyl-1,4-dimethylbenzene;pentane (CID 142249583) is 2-tert-butyl-1,4-dimethylbenzene;pentane.
What is the SMILES notation for 2-tert-butyl-1,4-dimethylbenzene;pentane?
The canonical SMILES for 2-tert-butyl-1,4-dimethylbenzene;pentane is CCCCC.Cc1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1,4-dimethylbenzene;pentane?
The InChIKey is JOPUFODJJDBDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C5H12/c1-9-6-7-10(2)11(8-9)12(3,4)5;1-3-5-4-2/h6-8H,1-5H3;3-5H2,1-2H3.
What are the key properties of 2-tert-butyl-1,4-dimethylbenzene;pentane?
2-tert-butyl-1,4-dimethylbenzene;pentane has a molecular weight of 234.43 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-dimethylbenzene;pentane is sourced from PubChem (CID 142249583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).