1-(1-adamantyl)prop-2-yn-1-one

C13H16O — CID 11095373

IUPAC1-(1-adamantyl)prop-2-yn-1-one
SMILESC#CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H16O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h1,9-11H,3-8H2
InChIKeyLIKDMNKAJNDJDP-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.41
Rot. Bonds1

About 1-(1-adamantyl)prop-2-yn-1-one

1-(1-adamantyl)prop-2-yn-1-one (PubChem CID 11095373) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(1-adamantyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)prop-2-yn-1-one
PubChem CID11095373
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-(1-adamantyl)prop-2-yn-1-one
SMILESC#CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H16O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h1,9-11H,3-8H2
InChIKeyLIKDMNKAJNDJDP-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)prop-2-yn-1-one?
The IUPAC name of 1-(1-adamantyl)prop-2-yn-1-one (CID 11095373) is 1-(1-adamantyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(1-adamantyl)prop-2-yn-1-one?
The canonical SMILES for 1-(1-adamantyl)prop-2-yn-1-one is C#CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)prop-2-yn-1-one?
The InChIKey is LIKDMNKAJNDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h1,9-11H,3-8H2.
What are the key properties of 1-(1-adamantyl)prop-2-yn-1-one?
1-(1-adamantyl)prop-2-yn-1-one has a molecular weight of 188.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)prop-2-yn-1-one is sourced from PubChem (CID 11095373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).