6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene

C18H20 — CID 135002185

IUPAC6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene
SMILESCC(C)(C)C1(C#Cc2ccccc2)C2C=CCC21
InChIInChI=1S/C18H20/c1-17(2,3)18(15-10-7-11-16(15)18)13-12-14-8-5-4-6-9-14/h4-10,15-16H,11H2,1-3H3
InChIKeyIJCFFYOFISPDIR-UHFFFAOYSA-N
MW236.36 g/mol
LogP4.28
Rot. Bonds

About 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene

6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene (PubChem CID 135002185) has the molecular formula C18H20 and a molecular weight of 236.36 g/mol. Its IUPAC name is 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene.

Molecular Properties

Compound Name6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene
PubChem CID135002185
Molecular FormulaC18H20
Molecular Weight236.36 g/mol
Exact Mass236.16
IUPAC Name6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene
SMILESCC(C)(C)C1(C#Cc2ccccc2)C2C=CCC21
InChIInChI=1S/C18H20/c1-17(2,3)18(15-10-7-11-16(15)18)13-12-14-8-5-4-6-9-14/h4-10,15-16H,11H2,1-3H3
InChIKeyIJCFFYOFISPDIR-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene?
The IUPAC name of 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene (CID 135002185) is 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene.
What is the SMILES notation for 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene?
The canonical SMILES for 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene is CC(C)(C)C1(C#Cc2ccccc2)C2C=CCC21.
What is the InChIKey of 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene?
The InChIKey is IJCFFYOFISPDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20/c1-17(2,3)18(15-10-7-11-16(15)18)13-12-14-8-5-4-6-9-14/h4-10,15-16H,11H2,1-3H3.
What are the key properties of 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene?
6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene has a molecular weight of 236.36 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-6-(2-phenylethynyl)bicyclo[3.1.0]hex-2-ene is sourced from PubChem (CID 135002185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).