1,8-diphenyloctane-1,4,8-trione

C20H20O3 — CID 140639847

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

About 1,8-diphenyloctane-1,4,8-trione

1,8-diphenyloctane-1,4,8-trione (PubChem CID 140639847) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1,8-diphenyloctane-1,4,8-trione.

Molecular Properties

Compound Name1,8-diphenyloctane-1,4,8-trione
PubChem CID140639847
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name1,8-diphenyloctane-1,4,8-trione
SMILESO=C(CCCC(=O)c1ccccc1)CCC(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c21-18(14-15-20(23)17-10-5-2-6-11-17)12-7-13-19(22)16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2
InChIKeyCPWOYXBPDYYHKF-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

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Related Compounds

1-phenylnonane-1,4-dione
CID 570990
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1,8-diphenyloctane-1,3,8-trione
CID 140639735
5-oxo-5-phenylpentanamide
CID 3787245
1,6-diphenylhexane-1,4-dione
CID 70896086
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
1-phenylheptane-1,6-dione
CID 11333176
ethane;1-phenylpentan-1-one
CID 143728184
4-oxo-4-phenylbutanethioyl chloride
CID 20539697
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
9-amino-1-(4-phenylphenyl)nonane-1,4-dione
CID 58554687
2-diazo-1,6-diphenylhexane-1,6-dione
CID 85159146

Frequently Asked Questions

What is the IUPAC name of 1,8-diphenyloctane-1,4,8-trione?
The IUPAC name of 1,8-diphenyloctane-1,4,8-trione (CID 140639847) is 1,8-diphenyloctane-1,4,8-trione.
What is the SMILES notation for 1,8-diphenyloctane-1,4,8-trione?
The canonical SMILES for 1,8-diphenyloctane-1,4,8-trione is O=C(CCCC(=O)c1ccccc1)CCC(=O)c1ccccc1.
What is the InChIKey of 1,8-diphenyloctane-1,4,8-trione?
The InChIKey is CPWOYXBPDYYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c21-18(14-15-20(23)17-10-5-2-6-11-17)12-7-13-19(22)16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2.
What are the key properties of 1,8-diphenyloctane-1,4,8-trione?
1,8-diphenyloctane-1,4,8-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-1,4,8-trione is sourced from PubChem (CID 140639847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).