1-ethynyl-3-methylbicyclo[1.1.1]pentane

C8H10 — CID 167548850

IUPAC1-ethynyl-3-methylbicyclo[1.1.1]pentane
SMILESC#CC12CC(C)(C1)C2
InChIInChI=1S/C8H10/c1-3-8-4-7(2,5-8)6-8/h1H,4-6H2,2H3
InChIKeyCQKVTJHOHDZPHH-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.81
Rot. Bonds

About 1-ethynyl-3-methylbicyclo[1.1.1]pentane

1-ethynyl-3-methylbicyclo[1.1.1]pentane (PubChem CID 167548850) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 1-ethynyl-3-methylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-ethynyl-3-methylbicyclo[1.1.1]pentane
PubChem CID167548850
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name1-ethynyl-3-methylbicyclo[1.1.1]pentane
SMILESC#CC12CC(C)(C1)C2
InChIInChI=1S/C8H10/c1-3-8-4-7(2,5-8)6-8/h1H,4-6H2,2H3
InChIKeyCQKVTJHOHDZPHH-UHFFFAOYSA-N
XLogP1.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-triethynyladamantane
CID 19833521
1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane
CID 66557017
1,3,5,7-tetramethyltricyclo[3.3.1.03,7]nonane
CID 140892092
5,7-dimethyltetracyclo[3.3.1.13,7.01,3]decane
CID 101114626
1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane
CID 86637448
methyl 4-ethynylpiperidine-4-carboxylate
CID 167730747
3-methylbicyclo[1.1.1]pentan-1-amine;hydrochloride
CID 86010396
1-fluoro-3,5,7-trimethyladamantane
CID 23235267
1-ethynyl-1-methylcyclononane;methane
CID 158932279
1-ethynylbicyclo[2.1.1]hexane
CID 167732278
1-ethynyl-4,4-dimethylcyclohexan-1-ol
CID 20569400
4-ethynylpiperidin-4-ol
CID 19895580

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-methylbicyclo[1.1.1]pentane?
The IUPAC name of 1-ethynyl-3-methylbicyclo[1.1.1]pentane (CID 167548850) is 1-ethynyl-3-methylbicyclo[1.1.1]pentane.
What is the SMILES notation for 1-ethynyl-3-methylbicyclo[1.1.1]pentane?
The canonical SMILES for 1-ethynyl-3-methylbicyclo[1.1.1]pentane is C#CC12CC(C)(C1)C2.
What is the InChIKey of 1-ethynyl-3-methylbicyclo[1.1.1]pentane?
The InChIKey is CQKVTJHOHDZPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-3-8-4-7(2,5-8)6-8/h1H,4-6H2,2H3.
What are the key properties of 1-ethynyl-3-methylbicyclo[1.1.1]pentane?
1-ethynyl-3-methylbicyclo[1.1.1]pentane has a molecular weight of 106.17 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methylbicyclo[1.1.1]pentane is sourced from PubChem (CID 167548850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).