2,5-ditert-butylcyclopenta-1,3-diene

C13H22 — CID 3599405

IUPAC2,5-ditert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C(C)(C)C)C=C1
InChIInChI=1S/C13H22/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7-10H,1-6H3
InChIKeyRADVPPBTEASJRZ-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.19
Rot. Bonds

About 2,5-ditert-butylcyclopenta-1,3-diene

2,5-ditert-butylcyclopenta-1,3-diene (PubChem CID 3599405) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2,5-ditert-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2,5-ditert-butylcyclopenta-1,3-diene
PubChem CID3599405
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2,5-ditert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C(C)(C)C)C=C1
InChIInChI=1S/C13H22/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7-10H,1-6H3
InChIKeyRADVPPBTEASJRZ-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butylcyclopenta-1,3-diene?
The IUPAC name of 2,5-ditert-butylcyclopenta-1,3-diene (CID 3599405) is 2,5-ditert-butylcyclopenta-1,3-diene.
What is the SMILES notation for 2,5-ditert-butylcyclopenta-1,3-diene?
The canonical SMILES for 2,5-ditert-butylcyclopenta-1,3-diene is CC(C)(C)C1=CC(C(C)(C)C)C=C1.
What is the InChIKey of 2,5-ditert-butylcyclopenta-1,3-diene?
The InChIKey is RADVPPBTEASJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7-10H,1-6H3.
What are the key properties of 2,5-ditert-butylcyclopenta-1,3-diene?
2,5-ditert-butylcyclopenta-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butylcyclopenta-1,3-diene is sourced from PubChem (CID 3599405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).