trinonyl benzene-1,2,4-tricarboxylate

C36H60O6 — CID 517694

IUPACtrinonyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC)c(C(=O)OCCCCCCCCC)c1
InChIInChI=1S/C36H60O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3
InChIKeyROPPTGKKZZDFJN-UHFFFAOYSA-N
MW588.87 g/mol
LogP10.41
Rot. Bonds27

About trinonyl benzene-1,2,4-tricarboxylate

trinonyl benzene-1,2,4-tricarboxylate (PubChem CID 517694) has the molecular formula C36H60O6 and a molecular weight of 588.87 g/mol. Its IUPAC name is trinonyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrinonyl benzene-1,2,4-tricarboxylate
PubChem CID517694
Molecular FormulaC36H60O6
Molecular Weight588.87 g/mol
Exact Mass588.44
IUPAC Nametrinonyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC)c(C(=O)OCCCCCCCCC)c1
InChIInChI=1S/C36H60O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3
InChIKeyROPPTGKKZZDFJN-UHFFFAOYSA-N
XLogP10.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 510.41
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 trinonyl 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 trinonyl benzene-1,2,4-tricarboxylate?
The IUPAC name of trinonyl benzene-1,2,4-tricarboxylate (CID 517694) is trinonyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for trinonyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for trinonyl benzene-1,2,4-tricarboxylate is CCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC)c(C(=O)OCCCCCCCCC)c1.
What is the InChIKey of trinonyl benzene-1,2,4-tricarboxylate?
The InChIKey is ROPPTGKKZZDFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3.
What are the key properties of trinonyl benzene-1,2,4-tricarboxylate?
trinonyl benzene-1,2,4-tricarboxylate has a molecular weight of 588.87 g/mol, XLogP of 10.41, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trinonyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 517694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).