trioctyl benzene-1,2,4-tricarboxylate

C66H108O12 — CID 174762560

IUPACtrioctyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1.CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1
InChIInChI=1S/2C33H54O6/c2*1-4-7-10-13-16-19-24-37-31(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/h2*22-23,27H,4-21,24-26H2,1-3H3
InChIKeyHLDWBGMELZLRAJ-UHFFFAOYSA-N
MW1093.58 g/mol
LogP18.48
Rot. Bonds48

About trioctyl benzene-1,2,4-tricarboxylate

trioctyl benzene-1,2,4-tricarboxylate (PubChem CID 174762560) has the molecular formula C66H108O12 and a molecular weight of 1093.58 g/mol. Its IUPAC name is trioctyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrioctyl benzene-1,2,4-tricarboxylate
PubChem CID174762560
Molecular FormulaC66H108O12
Molecular Weight1093.58 g/mol
Exact Mass1092.78
IUPAC Nametrioctyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1.CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1
InChIInChI=1S/2C33H54O6/c2*1-4-7-10-13-16-19-24-37-31(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/h2*22-23,27H,4-21,24-26H2,1-3H3
InChIKeyHLDWBGMELZLRAJ-UHFFFAOYSA-N
XLogP18.48
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.58
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-decoxycarbonylphthalic acid
CID 22757980
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058

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 174762560) 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.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 HLDWBGMELZLRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H54O6/c2*1-4-7-10-13-16-19-24-37-31(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/h2*22-23,27H,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 1093.58 g/mol, XLogP of 18.48, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 174762560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).