1-tert-butyl-4-ethylbenzene

C36H54 — CID 157359507

IUPAC1-tert-butyl-4-ethylbenzene
SMILESCCc1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/3C12H18/c3*1-5-10-6-8-11(9-7-10)12(2,3)4/h3*6-9H,5H2,1-4H3
InChIKeyBILVGVBLTULWEP-UHFFFAOYSA-N
MW486.83 g/mol
LogP10.64
Rot. Bonds3

About 1-tert-butyl-4-ethylbenzene

1-tert-butyl-4-ethylbenzene (PubChem CID 157359507) has the molecular formula C36H54 and a molecular weight of 486.83 g/mol. Its IUPAC name is 1-tert-butyl-4-ethylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-ethylbenzene
PubChem CID157359507
Molecular FormulaC36H54
Molecular Weight486.83 g/mol
Exact Mass486.42
IUPAC Name1-tert-butyl-4-ethylbenzene
SMILESCCc1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/3C12H18/c3*1-5-10-6-8-11(9-7-10)12(2,3)4/h3*6-9H,5H2,1-4H3
InChIKeyBILVGVBLTULWEP-UHFFFAOYSA-N
XLogP10.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

N,N-bis(4-tert-butylphenyl)-4-ethylaniline
CID 59863448
1,1'-biphenyl;1-tert-butyl-4-ethylbenzene
CID 142597809
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4-ethylphenyl)aniline
CID 59863422
1-ethyl-4-(3-methylpentan-3-yl)benzene
CID 154560765
N-(4-tert-butylphenyl)-N-(4-ethylphenyl)-4-methylaniline
CID 142034446
butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene
CID 142361555
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-ethyl-4-(2-fluorobutan-2-yl)benzene
CID 89336588
alumane;1,4-diethylbenzene
CID 174296012
1,4-diethylbenzene;ethane
CID 91207141
3-[3,5-bis(4-tert-butylphenyl)phenyl]-5-[3-(4-tert-butylphenyl)-5-(4-ethylphenyl)phenyl]pyridine
CID 159992770
1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene
CID 171509592

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethylbenzene?
The IUPAC name of 1-tert-butyl-4-ethylbenzene (CID 157359507) is 1-tert-butyl-4-ethylbenzene.
What is the SMILES notation for 1-tert-butyl-4-ethylbenzene?
The canonical SMILES for 1-tert-butyl-4-ethylbenzene is CCc1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-ethylbenzene?
The InChIKey is BILVGVBLTULWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H18/c3*1-5-10-6-8-11(9-7-10)12(2,3)4/h3*6-9H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-4-ethylbenzene?
1-tert-butyl-4-ethylbenzene has a molecular weight of 486.83 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethylbenzene is sourced from PubChem (CID 157359507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).