trioctyl benzene-1,2,4-tricarboxylate

C33H54O6 — CID 6960

IUPACtrioctyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1
InChIInChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3
InChIKeyJNXDCMUUZNIWPQ-UHFFFAOYSA-N
MW546.79 g/mol
LogP9.24
Rot. Bonds24

About trioctyl benzene-1,2,4-tricarboxylate

trioctyl benzene-1,2,4-tricarboxylate (PubChem CID 6960) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is trioctyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrioctyl benzene-1,2,4-tricarboxylate
PubChem CID6960
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Nametrioctyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1
InChIInChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3
InChIKeyJNXDCMUUZNIWPQ-UHFFFAOYSA-N
XLogP9.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 59.24
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 trioctyl 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 trioctyl benzene-1,2,4-tricarboxylate?
The IUPAC name of trioctyl benzene-1,2,4-tricarboxylate (CID 6960) is trioctyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for trioctyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for trioctyl benzene-1,2,4-tricarboxylate is CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1.
What is the InChIKey of trioctyl benzene-1,2,4-tricarboxylate?
The InChIKey is JNXDCMUUZNIWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3.
What are the key properties of trioctyl benzene-1,2,4-tricarboxylate?
trioctyl benzene-1,2,4-tricarboxylate has a molecular weight of 546.79 g/mol, XLogP of 9.24, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 6960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).