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'}

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Diisodecyl Phthalate
CID 33599
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
di-N-Octyl Phthalate
CID 8346
Diisononyl phthalate
CID 590836
Dipropyl phthalate
CID 8559
Mono(2-ethylhexyl) phthalate
CID 20393

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).