1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene

C22H32 — CID 171509592

IUPAC1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene
SMILESC=CC.CCc1ccc(C(C)(C)C)cc1.Cc1ccccc1
InChIInChI=1S/C12H18.C7H8.C3H6/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-7-5-3-2-4-6-7;1-3-2/h6-9H,5H2,1-4H3;2-6H,1H3;3H,1H2,2H3
InChIKeyYAMUJQBLYYBZBX-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.73
Rot. Bonds1

About 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene

1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene (PubChem CID 171509592) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene.

Molecular Properties

Compound Name1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene
PubChem CID171509592
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene
SMILESC=CC.CCc1ccc(C(C)(C)C)cc1.Cc1ccccc1
InChIInChI=1S/C12H18.C7H8.C3H6/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-7-5-3-2-4-6-7;1-3-2/h6-9H,5H2,1-4H3;2-6H,1H3;3H,1H2,2H3
InChIKeyYAMUJQBLYYBZBX-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene?
The IUPAC name of 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene (CID 171509592) is 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene.
What is the SMILES notation for 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene?
The canonical SMILES for 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene is C=CC.CCc1ccc(C(C)(C)C)cc1.Cc1ccccc1.
What is the InChIKey of 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene?
The InChIKey is YAMUJQBLYYBZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C7H8.C3H6/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-7-5-3-2-4-6-7;1-3-2/h6-9H,5H2,1-4H3;2-6H,1H3;3H,1H2,2H3.
What are the key properties of 1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene?
1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene has a molecular weight of 296.50 g/mol, XLogP of 6.73, 1 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;prop-1-ene;toluene is sourced from PubChem (CID 171509592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).