tert-butylbenzene

C10H14 — CID 7366

IUPACtert-butylbenzene
SMILESCC(C)(C)c1ccccc1
InChIInChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyYTZKOQUCBOVLHL-UHFFFAOYSA-N
MW134.22 g/mol
LogP2.98
Rot. Bonds

About tert-butylbenzene

tert-butylbenzene (PubChem CID 7366) has the molecular formula C10H14 and a molecular weight of 134.22 g/mol. Its IUPAC name is tert-butylbenzene.

Molecular Properties

Compound Nametert-butylbenzene
PubChem CID7366
Molecular FormulaC10H14
Molecular Weight134.22 g/mol
Exact Mass134.11
IUPAC Nametert-butylbenzene
SMILESCC(C)(C)c1ccccc1
InChIInChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyYTZKOQUCBOVLHL-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 52.98
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
Indene
CID 7219
1,2,4-Trimethylbenzene
CID 7247
Cumene
CID 7406

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene?
The IUPAC name of tert-butylbenzene (CID 7366) is tert-butylbenzene.
What is the SMILES notation for tert-butylbenzene?
The canonical SMILES for tert-butylbenzene is CC(C)(C)c1ccccc1.
What is the InChIKey of tert-butylbenzene?
The InChIKey is YTZKOQUCBOVLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butylbenzene?
tert-butylbenzene has a molecular weight of 134.22 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene is sourced from PubChem (CID 7366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).