2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane

C17H22 — CID 166443595

IUPAC2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane
SMILESC=C1CC2(C1)CC2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22/c1-12-9-17(10-12)11-15(17)13-5-7-14(8-6-13)16(2,3)4/h5-8,15H,1,9-11H2,2-4H3
InChIKeyFNHYGFMFKFZAPF-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.81
Rot. Bonds1

About 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane

2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane (PubChem CID 166443595) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane
PubChem CID166443595
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane
SMILESC=C1CC2(C1)CC2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22/c1-12-9-17(10-12)11-15(17)13-5-7-14(8-6-13)16(2,3)4/h5-8,15H,1,9-11H2,2-4H3
InChIKeyFNHYGFMFKFZAPF-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.81
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 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane?
The IUPAC name of 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane (CID 166443595) is 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane is C=C1CC2(C1)CC2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane?
The InChIKey is FNHYGFMFKFZAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-12-9-17(10-12)11-15(17)13-5-7-14(8-6-13)16(2,3)4/h5-8,15H,1,9-11H2,2-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane?
2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane has a molecular weight of 226.36 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-methylidenespiro[2.3]hexane is sourced from PubChem (CID 166443595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).