1-prop-1-ynyladamantane

C13H18 — CID 14362193

IUPAC1-prop-1-ynyladamantane
SMILESCC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,4-9H2,1H3
InChIKeyKLJSIMGWNROODO-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.23
Rot. Bonds

About 1-prop-1-ynyladamantane

1-prop-1-ynyladamantane (PubChem CID 14362193) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-prop-1-ynyladamantane.

Molecular Properties

Compound Name1-prop-1-ynyladamantane
PubChem CID14362193
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1-prop-1-ynyladamantane
SMILESCC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,4-9H2,1H3
InChIKeyKLJSIMGWNROODO-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.23
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-prop-1-ynyladamantane?
The IUPAC name of 1-prop-1-ynyladamantane (CID 14362193) is 1-prop-1-ynyladamantane.
What is the SMILES notation for 1-prop-1-ynyladamantane?
The canonical SMILES for 1-prop-1-ynyladamantane is CC#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-prop-1-ynyladamantane?
The InChIKey is KLJSIMGWNROODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,4-9H2,1H3.
What are the key properties of 1-prop-1-ynyladamantane?
1-prop-1-ynyladamantane has a molecular weight of 174.29 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-ynyladamantane is sourced from PubChem (CID 14362193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).