2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane

C12H20 — CID 535219

IUPAC2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane
SMILESCC1C(C#CC(C)(C)C)C1(C)C
InChIInChI=1S/C12H20/c1-9-10(12(9,5)6)7-8-11(2,3)4/h9-10H,1-6H3
InChIKeyBNEJEMKBWHKNAX-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.33
Rot. Bonds

About 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane

2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane (PubChem CID 535219) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane
PubChem CID535219
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane
SMILESCC1C(C#CC(C)(C)C)C1(C)C
InChIInChI=1S/C12H20/c1-9-10(12(9,5)6)7-8-11(2,3)4/h9-10H,1-6H3
InChIKeyBNEJEMKBWHKNAX-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane (CID 535219) is 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane is CC1C(C#CC(C)(C)C)C1(C)C.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane?
The InChIKey is BNEJEMKBWHKNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-9-10(12(9,5)6)7-8-11(2,3)4/h9-10H,1-6H3.
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane?
2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane has a molecular weight of 164.29 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)-1,1,3-trimethylcyclopropane is sourced from PubChem (CID 535219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).