1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one

C18H24O — CID 123490339

IUPAC1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one
SMILESO=C(C#CCC1CCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24O/c19-17(6-2-5-13-3-1-4-13)18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,1,3-5,7-12H2
InChIKeyJJCHYBFECUJHOG-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.97
Rot. Bonds2

About 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one

1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one (PubChem CID 123490339) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one
PubChem CID123490339
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one
SMILESO=C(C#CCC1CCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24O/c19-17(6-2-5-13-3-1-4-13)18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,1,3-5,7-12H2
InChIKeyJJCHYBFECUJHOG-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.97
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)-4-cyclobutylbut-2-yn-1-one?
The IUPAC name of 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one (CID 123490339) is 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one.
What is the SMILES notation for 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one?
The canonical SMILES for 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one is O=C(C#CCC1CCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one?
The InChIKey is JJCHYBFECUJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O/c19-17(6-2-5-13-3-1-4-13)18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,1,3-5,7-12H2.
What are the key properties of 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one?
1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one has a molecular weight of 256.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-cyclobutylbut-2-yn-1-one is sourced from PubChem (CID 123490339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).