3,4,5,6-tetraoxo-2,6-diphenylhexanal

C18H12O5 — CID 90107760

IUPAC3,4,5,6-tetraoxo-2,6-diphenylhexanal
SMILESO=CC(C(=O)C(=O)C(=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12O5/c19-11-14(12-7-3-1-4-8-12)16(21)18(23)17(22)15(20)13-9-5-2-6-10-13/h1-11,14H
InChIKeySQKXLSIJOXQIPW-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.56
Rot. Bonds7

About 3,4,5,6-tetraoxo-2,6-diphenylhexanal

3,4,5,6-tetraoxo-2,6-diphenylhexanal (PubChem CID 90107760) has the molecular formula C18H12O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3,4,5,6-tetraoxo-2,6-diphenylhexanal.

Molecular Properties

Compound Name3,4,5,6-tetraoxo-2,6-diphenylhexanal
PubChem CID90107760
Molecular FormulaC18H12O5
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name3,4,5,6-tetraoxo-2,6-diphenylhexanal
SMILESO=CC(C(=O)C(=O)C(=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12O5/c19-11-14(12-7-3-1-4-8-12)16(21)18(23)17(22)15(20)13-9-5-2-6-10-13/h1-11,14H
InChIKeySQKXLSIJOXQIPW-UHFFFAOYSA-N
XLogP1.56
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-phenylpropanoate
CID 18187381
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
5-oxo-4,5-diphenylpent-2-enoic acid
CID 91191073
1,4-diphenylheptane-1,2,3-trione
CID 140640221
2,3-dioxo-3-phenylpropanoyl chloride
CID 87558488
3-(2-bromophenyl)-3-oxo-2-phenylpropanal
CID 52912679
3-oxo-2-phenyl-3-piperidin-1-ylpropanal
CID 171369955

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetraoxo-2,6-diphenylhexanal?
The IUPAC name of 3,4,5,6-tetraoxo-2,6-diphenylhexanal (CID 90107760) is 3,4,5,6-tetraoxo-2,6-diphenylhexanal.
What is the SMILES notation for 3,4,5,6-tetraoxo-2,6-diphenylhexanal?
The canonical SMILES for 3,4,5,6-tetraoxo-2,6-diphenylhexanal is O=CC(C(=O)C(=O)C(=O)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,4,5,6-tetraoxo-2,6-diphenylhexanal?
The InChIKey is SQKXLSIJOXQIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O5/c19-11-14(12-7-3-1-4-8-12)16(21)18(23)17(22)15(20)13-9-5-2-6-10-13/h1-11,14H.
What are the key properties of 3,4,5,6-tetraoxo-2,6-diphenylhexanal?
3,4,5,6-tetraoxo-2,6-diphenylhexanal has a molecular weight of 308.29 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetraoxo-2,6-diphenylhexanal is sourced from PubChem (CID 90107760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).