1,8-diphenyloctane-1,3,8-trione

C20H20O3 — CID 140639735

IUPAC1,8-diphenyloctane-1,3,8-trione
SMILESO=C(CCCCC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c21-18(15-20(23)17-11-5-2-6-12-17)13-7-8-14-19(22)16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2
InChIKeyCXVBRJUZCYVGEJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.27
Rot. Bonds9

About 1,8-diphenyloctane-1,3,8-trione

1,8-diphenyloctane-1,3,8-trione (PubChem CID 140639735) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1,8-diphenyloctane-1,3,8-trione.

Molecular Properties

Compound Name1,8-diphenyloctane-1,3,8-trione
PubChem CID140639735
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name1,8-diphenyloctane-1,3,8-trione
SMILESO=C(CCCCC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c21-18(15-20(23)17-11-5-2-6-12-17)13-7-8-14-19(22)16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2
InChIKeyCXVBRJUZCYVGEJ-UHFFFAOYSA-N
XLogP4.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,15-diphenylpentadecane-1,15-dione
CID 159981687
1,8-diphenyloctane-1,4,8-trione
CID 140639847
1-phenylundec-10-yne-1,3-dione
CID 86258648
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
1-phenylheptane-1,6-dione
CID 11333176
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenylheptadecan-1-one
CID 577626
1-phenyldodecane-1,11-dione
CID 13147766

Frequently Asked Questions

What is the IUPAC name of 1,8-diphenyloctane-1,3,8-trione?
The IUPAC name of 1,8-diphenyloctane-1,3,8-trione (CID 140639735) is 1,8-diphenyloctane-1,3,8-trione.
What is the SMILES notation for 1,8-diphenyloctane-1,3,8-trione?
The canonical SMILES for 1,8-diphenyloctane-1,3,8-trione is O=C(CCCCC(=O)c1ccccc1)CC(=O)c1ccccc1.
What is the InChIKey of 1,8-diphenyloctane-1,3,8-trione?
The InChIKey is CXVBRJUZCYVGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c21-18(15-20(23)17-11-5-2-6-12-17)13-7-8-14-19(22)16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2.
What are the key properties of 1,8-diphenyloctane-1,3,8-trione?
1,8-diphenyloctane-1,3,8-trione has a molecular weight of 308.38 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diphenyloctane-1,3,8-trione is sourced from PubChem (CID 140639735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).