1,2-ditert-butylcyclopentene

C13H24 — CID 10559298

IUPAC1,2-ditert-butylcyclopentene
SMILESCC(C)(C)C1=C(C(C)(C)C)CCC1
InChIInChI=1S/C13H24/c1-12(2,3)10-8-7-9-11(10)13(4,5)6/h7-9H2,1-6H3
InChIKeyTYOXZKYTJSJRHI-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.56
Rot. Bonds

About 1,2-ditert-butylcyclopentene

1,2-ditert-butylcyclopentene (PubChem CID 10559298) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1,2-ditert-butylcyclopentene.

Molecular Properties

Compound Name1,2-ditert-butylcyclopentene
PubChem CID10559298
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1,2-ditert-butylcyclopentene
SMILESCC(C)(C)C1=C(C(C)(C)C)CCC1
InChIInChI=1S/C13H24/c1-12(2,3)10-8-7-9-11(10)13(4,5)6/h7-9H2,1-6H3
InChIKeyTYOXZKYTJSJRHI-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.56
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 1,2-ditert-butylcyclopentene?
The IUPAC name of 1,2-ditert-butylcyclopentene (CID 10559298) is 1,2-ditert-butylcyclopentene.
What is the SMILES notation for 1,2-ditert-butylcyclopentene?
The canonical SMILES for 1,2-ditert-butylcyclopentene is CC(C)(C)C1=C(C(C)(C)C)CCC1.
What is the InChIKey of 1,2-ditert-butylcyclopentene?
The InChIKey is TYOXZKYTJSJRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-12(2,3)10-8-7-9-11(10)13(4,5)6/h7-9H2,1-6H3.
What are the key properties of 1,2-ditert-butylcyclopentene?
1,2-ditert-butylcyclopentene has a molecular weight of 180.33 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylcyclopentene is sourced from PubChem (CID 10559298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).