1,4-ditert-butylbenzene

C14H22 — CID 13895

IUPAC1,4-ditert-butylbenzene
SMILESCC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3
InChIKeyOOWNNCMFKFBNOF-UHFFFAOYSA-N
MW190.33 g/mol
LogP4.28
Rot. Bonds

About 1,4-ditert-butylbenzene

1,4-ditert-butylbenzene (PubChem CID 13895) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene.

Molecular Properties

Compound Name1,4-ditert-butylbenzene
PubChem CID13895
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name1,4-ditert-butylbenzene
SMILESCC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3
InChIKeyOOWNNCMFKFBNOF-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Biphenyl
CID 7095
Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
P-Cymene
CID 7463
1,2,4-Trimethylbenzene
CID 7247
Cumene
CID 7406
Butylbenzene
CID 7705

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene?
The IUPAC name of 1,4-ditert-butylbenzene (CID 13895) is 1,4-ditert-butylbenzene.
What is the SMILES notation for 1,4-ditert-butylbenzene?
The canonical SMILES for 1,4-ditert-butylbenzene is CC(C)(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1,4-ditert-butylbenzene?
The InChIKey is OOWNNCMFKFBNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3.
What are the key properties of 1,4-ditert-butylbenzene?
1,4-ditert-butylbenzene has a molecular weight of 190.33 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbenzene is sourced from PubChem (CID 13895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).