1-ethynyladamantane

C12H16 — CID 594781

IUPAC1-ethynyladamantane
SMILESC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h1,9-11H,3-8H2
InChIKeyKJNCIYYNPLWHDW-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.84
Rot. Bonds

About 1-ethynyladamantane

1-ethynyladamantane (PubChem CID 594781) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-ethynyladamantane.

Molecular Properties

Compound Name1-ethynyladamantane
PubChem CID594781
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-ethynyladamantane
SMILESC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h1,9-11H,3-8H2
InChIKeyKJNCIYYNPLWHDW-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.84
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-ethynyladamantane?
The IUPAC name of 1-ethynyladamantane (CID 594781) is 1-ethynyladamantane.
What is the SMILES notation for 1-ethynyladamantane?
The canonical SMILES for 1-ethynyladamantane is C#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-ethynyladamantane?
The InChIKey is KJNCIYYNPLWHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h1,9-11H,3-8H2.
What are the key properties of 1-ethynyladamantane?
1-ethynyladamantane has a molecular weight of 160.26 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyladamantane is sourced from PubChem (CID 594781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).