1,3,5-tritert-butylbenzene

C18H30 — CID 15089

IUPAC1,3,5-tritert-butylbenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
InChIKeyGUFMBISUSZUUCB-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.58
Rot. Bonds

About 1,3,5-tritert-butylbenzene

1,3,5-tritert-butylbenzene (PubChem CID 15089) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1,3,5-tritert-butylbenzene.

Molecular Properties

Compound Name1,3,5-tritert-butylbenzene
PubChem CID15089
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name1,3,5-tritert-butylbenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
InChIKeyGUFMBISUSZUUCB-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
M-Xylene
CID 7929
1,2,4-Trimethylbenzene
CID 7247
Cumene
CID 7406
Butylbenzene
CID 7705
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
Tert-Butylbenzene
CID 7366
Mesitylene
CID 7947
1,2,3-Trimethylbenzene
CID 10686
4-tert-Butyltoluene
CID 7390

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tritert-butylbenzene?
The IUPAC name of 1,3,5-tritert-butylbenzene (CID 15089) is 1,3,5-tritert-butylbenzene.
What is the SMILES notation for 1,3,5-tritert-butylbenzene?
The canonical SMILES for 1,3,5-tritert-butylbenzene is CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3,5-tritert-butylbenzene?
The InChIKey is GUFMBISUSZUUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3.
What are the key properties of 1,3,5-tritert-butylbenzene?
1,3,5-tritert-butylbenzene has a molecular weight of 246.44 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tritert-butylbenzene is sourced from PubChem (CID 15089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).