tritetradecyl benzene-1,2,4-tricarboxylate

C51H90O6 — CID 69497477

IUPACtritetradecyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-42-55-49(52)46-40-41-47(50(53)56-43-38-35-32-29-26-23-20-17-14-11-8-5-2)48(45-46)51(54)57-44-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-41,45H,4-39,42-44H2,1-3H3
InChIKeyJVIAMPYPAKKXOQ-UHFFFAOYSA-N
MW799.27 g/mol
LogP16.26
Rot. Bonds42

About tritetradecyl benzene-1,2,4-tricarboxylate

tritetradecyl benzene-1,2,4-tricarboxylate (PubChem CID 69497477) has the molecular formula C51H90O6 and a molecular weight of 799.27 g/mol. Its IUPAC name is tritetradecyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametritetradecyl benzene-1,2,4-tricarboxylate
PubChem CID69497477
Molecular FormulaC51H90O6
Molecular Weight799.27 g/mol
Exact Mass798.67
IUPAC Nametritetradecyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-42-55-49(52)46-40-41-47(50(53)56-43-38-35-32-29-26-23-20-17-14-11-8-5-2)48(45-46)51(54)57-44-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-41,45H,4-39,42-44H2,1-3H3
InChIKeyJVIAMPYPAKKXOQ-UHFFFAOYSA-N
XLogP16.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.27
LogP ≤ 516.26
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

trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
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 tritetradecyl benzene-1,2,4-tricarboxylate?
The IUPAC name of tritetradecyl benzene-1,2,4-tricarboxylate (CID 69497477) is tritetradecyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tritetradecyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for tritetradecyl benzene-1,2,4-tricarboxylate is CCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCCCCC)c1.
What is the InChIKey of tritetradecyl benzene-1,2,4-tricarboxylate?
The InChIKey is JVIAMPYPAKKXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-42-55-49(52)46-40-41-47(50(53)56-43-38-35-32-29-26-23-20-17-14-11-8-5-2)48(45-46)51(54)57-44-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-41,45H,4-39,42-44H2,1-3H3.
What are the key properties of tritetradecyl benzene-1,2,4-tricarboxylate?
tritetradecyl benzene-1,2,4-tricarboxylate has a molecular weight of 799.27 g/mol, XLogP of 16.26, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tritetradecyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 69497477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).