1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene

C15H18 — CID 19103892

IUPAC1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene
SMILESCC(C)(C)c1ccc(C2=CCC=C2)cc1
InChIInChI=1S/C15H18/c1-15(2,3)14-10-8-13(9-11-14)12-6-4-5-7-12/h4,6-11H,5H2,1-3H3
InChIKeyMMXCTMHJXYYJLG-UHFFFAOYSA-N
MW198.31 g/mol
LogP4.33
Rot. Bonds1

About 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene

1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene (PubChem CID 19103892) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene
PubChem CID19103892
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene
SMILESCC(C)(C)c1ccc(C2=CCC=C2)cc1
InChIInChI=1S/C15H18/c1-15(2,3)14-10-8-13(9-11-14)12-6-4-5-7-12/h4,6-11H,5H2,1-3H3
InChIKeyMMXCTMHJXYYJLG-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene?
The IUPAC name of 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene (CID 19103892) is 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene is CC(C)(C)c1ccc(C2=CCC=C2)cc1.
What is the InChIKey of 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene?
The InChIKey is MMXCTMHJXYYJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18/c1-15(2,3)14-10-8-13(9-11-14)12-6-4-5-7-12/h4,6-11H,5H2,1-3H3.
What are the key properties of 1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene?
1-tert-butyl-4-cyclopenta-1,4-dien-1-ylbenzene has a molecular weight of 198.31 g/mol, XLogP of 4.33, 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-cyclopenta-1,4-dien-1-ylbenzene is sourced from PubChem (CID 19103892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).