tritridecyl benzene-1,2,4-tricarboxylate

C48H84O6 — CID 3023588

IUPACtritridecyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCCC)c1
InChIInChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-39-52-46(49)43-37-38-44(47(50)53-40-35-32-29-26-23-20-17-14-11-8-5-2)45(42-43)48(51)54-41-36-33-30-27-24-21-18-15-12-9-6-3/h37-38,42H,4-36,39-41H2,1-3H3
InChIKeyRKPOLXDFMLKRHE-UHFFFAOYSA-N
MW757.19 g/mol
LogP15.09
Rot. Bonds39

About tritridecyl benzene-1,2,4-tricarboxylate

tritridecyl benzene-1,2,4-tricarboxylate (PubChem CID 3023588) has the molecular formula C48H84O6 and a molecular weight of 757.19 g/mol. Its IUPAC name is tritridecyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametritridecyl benzene-1,2,4-tricarboxylate
PubChem CID3023588
Molecular FormulaC48H84O6
Molecular Weight757.19 g/mol
Exact Mass756.63
IUPAC Nametritridecyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCCC)c1
InChIInChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-39-52-46(49)43-37-38-44(47(50)53-40-35-32-29-26-23-20-17-14-11-8-5-2)45(42-43)48(51)54-41-36-33-30-27-24-21-18-15-12-9-6-3/h37-38,42H,4-36,39-41H2,1-3H3
InChIKeyRKPOLXDFMLKRHE-UHFFFAOYSA-N
XLogP15.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.19
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tritridecyl benzene-1,2,4-tricarboxylate 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 tritridecyl benzene-1,2,4-tricarboxylate?
The IUPAC name of tritridecyl benzene-1,2,4-tricarboxylate (CID 3023588) is tritridecyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tritridecyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for tritridecyl benzene-1,2,4-tricarboxylate is CCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCCC)c1.
What is the InChIKey of tritridecyl benzene-1,2,4-tricarboxylate?
The InChIKey is RKPOLXDFMLKRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-39-52-46(49)43-37-38-44(47(50)53-40-35-32-29-26-23-20-17-14-11-8-5-2)45(42-43)48(51)54-41-36-33-30-27-24-21-18-15-12-9-6-3/h37-38,42H,4-36,39-41H2,1-3H3.
What are the key properties of tritridecyl benzene-1,2,4-tricarboxylate?
tritridecyl benzene-1,2,4-tricarboxylate has a molecular weight of 757.19 g/mol, XLogP of 15.09, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tritridecyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 3023588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).