4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal

C23H20O8 — CID 141440855

IUPAC4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal
SMILESO=CCCC(C(=O)c1ccc(O)cc1O)(c1ccc(O)cc1O)c1ccc(O)cc1O
InChIInChI=1S/C23H20O8/c24-9-1-8-23(17-6-3-14(26)11-20(17)29,18-7-4-15(27)12-21(18)30)22(31)16-5-2-13(25)10-19(16)28/h2-7,9-12,25-30H,1,8H2
InChIKeyFHELYNJSVRNBOE-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.07
Rot. Bonds7

About 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal

4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal (PubChem CID 141440855) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal.

Molecular Properties

Compound Name4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal
PubChem CID141440855
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal
SMILESO=CCCC(C(=O)c1ccc(O)cc1O)(c1ccc(O)cc1O)c1ccc(O)cc1O
InChIInChI=1S/C23H20O8/c24-9-1-8-23(17-6-3-14(26)11-20(17)29,18-7-4-15(27)12-21(18)30)22(31)16-5-2-13(25)10-19(16)28/h2-7,9-12,25-30H,1,8H2
InChIKeyFHELYNJSVRNBOE-UHFFFAOYSA-N
XLogP3.07
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal?
The IUPAC name of 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal (CID 141440855) is 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal.
What is the SMILES notation for 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal?
The canonical SMILES for 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal is O=CCCC(C(=O)c1ccc(O)cc1O)(c1ccc(O)cc1O)c1ccc(O)cc1O.
What is the InChIKey of 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal?
The InChIKey is FHELYNJSVRNBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O8/c24-9-1-8-23(17-6-3-14(26)11-20(17)29,18-7-4-15(27)12-21(18)30)22(31)16-5-2-13(25)10-19(16)28/h2-7,9-12,25-30H,1,8H2.
What are the key properties of 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal?
4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal has a molecular weight of 424.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal is sourced from PubChem (CID 141440855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).