1,9-diphenylnonane-1,9-dione

C21H24O2 — CID 3102717

IUPAC1,9-diphenylnonane-1,9-dione
SMILESO=C(CCCCCCCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O2/c22-20(18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2
InChIKeyDUOQTWGXFNYLIE-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.48
Rot. Bonds10

About 1,9-diphenylnonane-1,9-dione

1,9-diphenylnonane-1,9-dione (PubChem CID 3102717) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1,9-diphenylnonane-1,9-dione.

Molecular Properties

Compound Name1,9-diphenylnonane-1,9-dione
PubChem CID3102717
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name1,9-diphenylnonane-1,9-dione
SMILESO=C(CCCCCCCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O2/c22-20(18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2
InChIKeyDUOQTWGXFNYLIE-UHFFFAOYSA-N
XLogP5.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-diphenylnonane-1,9-dione?
The IUPAC name of 1,9-diphenylnonane-1,9-dione (CID 3102717) is 1,9-diphenylnonane-1,9-dione.
What is the SMILES notation for 1,9-diphenylnonane-1,9-dione?
The canonical SMILES for 1,9-diphenylnonane-1,9-dione is O=C(CCCCCCCC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,9-diphenylnonane-1,9-dione?
The InChIKey is DUOQTWGXFNYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c22-20(18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2.
What are the key properties of 1,9-diphenylnonane-1,9-dione?
1,9-diphenylnonane-1,9-dione has a molecular weight of 308.42 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-diphenylnonane-1,9-dione is sourced from PubChem (CID 3102717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).