2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid

C21H22O5 — CID 57218099

IUPAC2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid
SMILESCc1cccc(C)c1C(C(=O)O)C(=O)C(C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C21H22O5/c1-11-7-5-8-12(2)15(11)17(20(23)24)19(22)18(21(25)26)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3,(H,23,24)(H,25,26)
InChIKeyOTIYAINOEYDJFF-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.53
Rot. Bonds6

About 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid

2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid (PubChem CID 57218099) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid.

Molecular Properties

Compound Name2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid
PubChem CID57218099
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid
SMILESCc1cccc(C)c1C(C(=O)O)C(=O)C(C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C21H22O5/c1-11-7-5-8-12(2)15(11)17(20(23)24)19(22)18(21(25)26)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3,(H,23,24)(H,25,26)
InChIKeyOTIYAINOEYDJFF-UHFFFAOYSA-N
XLogP3.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid 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 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid?
The IUPAC name of 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid (CID 57218099) is 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid.
What is the SMILES notation for 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid?
The canonical SMILES for 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid is Cc1cccc(C)c1C(C(=O)O)C(=O)C(C(=O)O)c1c(C)cccc1C.
What is the InChIKey of 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid?
The InChIKey is OTIYAINOEYDJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-11-7-5-8-12(2)15(11)17(20(23)24)19(22)18(21(25)26)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid?
2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid has a molecular weight of 354.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid is sourced from PubChem (CID 57218099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).