1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene

C13H22 — CID 15798419

IUPAC1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene
SMILESCC1=C(C)C(C)C(C(C)(C)C)=C1C
InChIInChI=1S/C13H22/c1-8-9(2)11(4)12(10(8)3)13(5,6)7/h10H,1-7H3
InChIKeyPIQYWUGEPUVAFG-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds

About 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene

1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene (PubChem CID 15798419) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene
PubChem CID15798419
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene
SMILESCC1=C(C)C(C)C(C(C)(C)C)=C1C
InChIInChI=1S/C13H22/c1-8-9(2)11(4)12(10(8)3)13(5,6)7/h10H,1-7H3
InChIKeyPIQYWUGEPUVAFG-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene?
The IUPAC name of 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene (CID 15798419) is 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene.
What is the SMILES notation for 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene?
The canonical SMILES for 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene is CC1=C(C)C(C)C(C(C)(C)C)=C1C.
What is the InChIKey of 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene?
The InChIKey is PIQYWUGEPUVAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-8-9(2)11(4)12(10(8)3)13(5,6)7/h10H,1-7H3.
What are the key properties of 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene?
1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,4,5-tetramethylcyclopenta-1,3-diene is sourced from PubChem (CID 15798419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).