1-ethynyl-1,2,2-trimethylcyclopropane

C8H12 — CID 177369693

IUPAC1-ethynyl-1,2,2-trimethylcyclopropane
SMILESC#CC1(C)CC1(C)C
InChIInChI=1S/C8H12/c1-5-8(4)6-7(8,2)3/h1H,6H2,2-4H3
InChIKeyZJTSETZIZSAPHE-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.06
Rot. Bonds

About 1-ethynyl-1,2,2-trimethylcyclopropane

1-ethynyl-1,2,2-trimethylcyclopropane (PubChem CID 177369693) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1-ethynyl-1,2,2-trimethylcyclopropane.

Molecular Properties

Compound Name1-ethynyl-1,2,2-trimethylcyclopropane
PubChem CID177369693
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1-ethynyl-1,2,2-trimethylcyclopropane
SMILESC#CC1(C)CC1(C)C
InChIInChI=1S/C8H12/c1-5-8(4)6-7(8,2)3/h1H,6H2,2-4H3
InChIKeyZJTSETZIZSAPHE-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.06
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 1-ethynyl-1,2,2-trimethylcyclopropane?
The IUPAC name of 1-ethynyl-1,2,2-trimethylcyclopropane (CID 177369693) is 1-ethynyl-1,2,2-trimethylcyclopropane.
What is the SMILES notation for 1-ethynyl-1,2,2-trimethylcyclopropane?
The canonical SMILES for 1-ethynyl-1,2,2-trimethylcyclopropane is C#CC1(C)CC1(C)C.
What is the InChIKey of 1-ethynyl-1,2,2-trimethylcyclopropane?
The InChIKey is ZJTSETZIZSAPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-5-8(4)6-7(8,2)3/h1H,6H2,2-4H3.
What are the key properties of 1-ethynyl-1,2,2-trimethylcyclopropane?
1-ethynyl-1,2,2-trimethylcyclopropane has a molecular weight of 108.18 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1,2,2-trimethylcyclopropane is sourced from PubChem (CID 177369693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).