5-(2,2-diphenylethyl)cyclohexane-1,3-dione

C20H20O2 — CID 52939953

IUPAC5-(2,2-diphenylethyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H20O2/c21-18-11-15(12-19(22)14-18)13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2
InChIKeyZMJWSLCBZBZKOO-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.15
Rot. Bonds4

About 5-(2,2-diphenylethyl)cyclohexane-1,3-dione

5-(2,2-diphenylethyl)cyclohexane-1,3-dione (PubChem CID 52939953) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-(2,2-diphenylethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2,2-diphenylethyl)cyclohexane-1,3-dione
PubChem CID52939953
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name5-(2,2-diphenylethyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H20O2/c21-18-11-15(12-19(22)14-18)13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2
InChIKeyZMJWSLCBZBZKOO-UHFFFAOYSA-N
XLogP4.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.15
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 5-(2,2-diphenylethyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2,2-diphenylethyl)cyclohexane-1,3-dione (CID 52939953) is 5-(2,2-diphenylethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2,2-diphenylethyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2,2-diphenylethyl)cyclohexane-1,3-dione is O=C1CC(=O)CC(CC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 5-(2,2-diphenylethyl)cyclohexane-1,3-dione?
The InChIKey is ZMJWSLCBZBZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c21-18-11-15(12-19(22)14-18)13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2.
What are the key properties of 5-(2,2-diphenylethyl)cyclohexane-1,3-dione?
5-(2,2-diphenylethyl)cyclohexane-1,3-dione has a molecular weight of 292.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-diphenylethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52939953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).