1-ethynyl-3,5-dimethyladamantane

C14H20 — CID 599346

IUPAC1-ethynyl-3,5-dimethyladamantane
SMILESC#CC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C14H20/c1-4-14-7-11-5-12(2,9-14)8-13(3,6-11)10-14/h1,11H,5-10H2,2-3H3
InChIKeyUFIIXYLCTBCUHG-UHFFFAOYSA-N
MW188.31 g/mol
LogP3.62
Rot. Bonds

About 1-ethynyl-3,5-dimethyladamantane

1-ethynyl-3,5-dimethyladamantane (PubChem CID 599346) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is 1-ethynyl-3,5-dimethyladamantane.

Molecular Properties

Compound Name1-ethynyl-3,5-dimethyladamantane
PubChem CID599346
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name1-ethynyl-3,5-dimethyladamantane
SMILESC#CC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C14H20/c1-4-14-7-11-5-12(2,9-14)8-13(3,6-11)10-14/h1,11H,5-10H2,2-3H3
InChIKeyUFIIXYLCTBCUHG-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 53.62
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-3,5-dimethyladamantane?
The IUPAC name of 1-ethynyl-3,5-dimethyladamantane (CID 599346) is 1-ethynyl-3,5-dimethyladamantane.
What is the SMILES notation for 1-ethynyl-3,5-dimethyladamantane?
The canonical SMILES for 1-ethynyl-3,5-dimethyladamantane is C#CC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-ethynyl-3,5-dimethyladamantane?
The InChIKey is UFIIXYLCTBCUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20/c1-4-14-7-11-5-12(2,9-14)8-13(3,6-11)10-14/h1,11H,5-10H2,2-3H3.
What are the key properties of 1-ethynyl-3,5-dimethyladamantane?
1-ethynyl-3,5-dimethyladamantane has a molecular weight of 188.31 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,5-dimethyladamantane is sourced from PubChem (CID 599346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).