3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione

C15H16F6O2 — CID 5296151

IUPAC3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESO=C(C(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C15H16F6O2/c16-14(17,18)11(22)10(12(23)15(19,20)21)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-10H,1-6H2
InChIKeyIJUITSDEZXHRJN-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.08
Rot. Bonds3

About 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione

3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione (PubChem CID 5296151) has the molecular formula C15H16F6O2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
PubChem CID5296151
Molecular FormulaC15H16F6O2
Molecular Weight342.28 g/mol
Exact Mass342.11
IUPAC Name3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESO=C(C(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C15H16F6O2/c16-14(17,18)11(22)10(12(23)15(19,20)21)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-10H,1-6H2
InChIKeyIJUITSDEZXHRJN-UHFFFAOYSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The IUPAC name of 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione (CID 5296151) is 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione.
What is the SMILES notation for 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The canonical SMILES for 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione is O=C(C(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The InChIKey is IJUITSDEZXHRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O2/c16-14(17,18)11(22)10(12(23)15(19,20)21)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-10H,1-6H2.
What are the key properties of 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione has a molecular weight of 342.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione is sourced from PubChem (CID 5296151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).