2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione

C25H26O2 — CID 570219

IUPAC2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H26O2/c26-23(20-7-3-1-4-8-20)22(24(27)21-9-5-2-6-10-21)25-14-17-11-18(15-25)13-19(12-17)16-25/h1-10,17-19,22H,11-16H2
InChIKeyWIGOPLGXGUEKCE-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.58
Rot. Bonds5

About 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione

2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione (PubChem CID 570219) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
PubChem CID570219
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H26O2/c26-23(20-7-3-1-4-8-20)22(24(27)21-9-5-2-6-10-21)25-14-17-11-18(15-25)13-19(12-17)16-25/h1-10,17-19,22H,11-16H2
InChIKeyWIGOPLGXGUEKCE-UHFFFAOYSA-N
XLogP5.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.58
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 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione (CID 570219) is 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione?
The InChIKey is WIGOPLGXGUEKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2/c26-23(20-7-3-1-4-8-20)22(24(27)21-9-5-2-6-10-21)25-14-17-11-18(15-25)13-19(12-17)16-25/h1-10,17-19,22H,11-16H2.
What are the key properties of 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione?
2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione has a molecular weight of 358.48 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 570219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).