3,4-ditert-butylbicyclo[4.2.1]non-3-ene

C17H30 — CID 170545999

IUPAC3,4-ditert-butylbicyclo[4.2.1]non-3-ene
SMILESCC(C)(C)C1=C(C(C)(C)C)CC2CCC(C1)C2
InChIInChI=1S/C17H30/c1-16(2,3)14-10-12-7-8-13(9-12)11-15(14)17(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyUQRIGRRJTKIERV-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.59
Rot. Bonds

About 3,4-ditert-butylbicyclo[4.2.1]non-3-ene

3,4-ditert-butylbicyclo[4.2.1]non-3-ene (PubChem CID 170545999) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is 3,4-ditert-butylbicyclo[4.2.1]non-3-ene.

Molecular Properties

Compound Name3,4-ditert-butylbicyclo[4.2.1]non-3-ene
PubChem CID170545999
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name3,4-ditert-butylbicyclo[4.2.1]non-3-ene
SMILESCC(C)(C)C1=C(C(C)(C)C)CC2CCC(C1)C2
InChIInChI=1S/C17H30/c1-16(2,3)14-10-12-7-8-13(9-12)11-15(14)17(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyUQRIGRRJTKIERV-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.59
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 3,4-ditert-butylbicyclo[4.2.1]non-3-ene?
The IUPAC name of 3,4-ditert-butylbicyclo[4.2.1]non-3-ene (CID 170545999) is 3,4-ditert-butylbicyclo[4.2.1]non-3-ene.
What is the SMILES notation for 3,4-ditert-butylbicyclo[4.2.1]non-3-ene?
The canonical SMILES for 3,4-ditert-butylbicyclo[4.2.1]non-3-ene is CC(C)(C)C1=C(C(C)(C)C)CC2CCC(C1)C2.
What is the InChIKey of 3,4-ditert-butylbicyclo[4.2.1]non-3-ene?
The InChIKey is UQRIGRRJTKIERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30/c1-16(2,3)14-10-12-7-8-13(9-12)11-15(14)17(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 3,4-ditert-butylbicyclo[4.2.1]non-3-ene?
3,4-ditert-butylbicyclo[4.2.1]non-3-ene has a molecular weight of 234.43 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butylbicyclo[4.2.1]non-3-ene is sourced from PubChem (CID 170545999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).