triicosyl benzene-1,2,3-tricarboxylate

C69H126O6 — CID 90768714

IUPACtriicosyl benzene-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCCCCCCCCCCCCCC)c1C(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61-73-67(70)64-59-58-60-65(68(71)74-62-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66(64)69(72)75-63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58-60H,4-57,61-63H2,1-3H3
InChIKeyLJYZSSABWOFMJS-UHFFFAOYSA-N
MW1051.76 g/mol
LogP23.28
Rot. Bonds60

About triicosyl benzene-1,2,3-tricarboxylate

triicosyl benzene-1,2,3-tricarboxylate (PubChem CID 90768714) has the molecular formula C69H126O6 and a molecular weight of 1051.76 g/mol. Its IUPAC name is triicosyl benzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriicosyl benzene-1,2,3-tricarboxylate
PubChem CID90768714
Molecular FormulaC69H126O6
Molecular Weight1051.76 g/mol
Exact Mass1050.96
IUPAC Nametriicosyl benzene-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCCCCCCCCCCCCCC)c1C(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61-73-67(70)64-59-58-60-65(68(71)74-62-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66(64)69(72)75-63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58-60H,4-57,61-63H2,1-3H3
InChIKeyLJYZSSABWOFMJS-UHFFFAOYSA-N
XLogP23.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.76
LogP ≤ 523.28
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

dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
3-octoxycarbonylphthalic acid
CID 141109904

Frequently Asked Questions

What is the IUPAC name of triicosyl benzene-1,2,3-tricarboxylate?
The IUPAC name of triicosyl benzene-1,2,3-tricarboxylate (CID 90768714) is triicosyl benzene-1,2,3-tricarboxylate.
What is the SMILES notation for triicosyl benzene-1,2,3-tricarboxylate?
The canonical SMILES for triicosyl benzene-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCCCCCCCCCCCCCC)c1C(=O)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of triicosyl benzene-1,2,3-tricarboxylate?
The InChIKey is LJYZSSABWOFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61-73-67(70)64-59-58-60-65(68(71)74-62-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66(64)69(72)75-63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58-60H,4-57,61-63H2,1-3H3.
What are the key properties of triicosyl benzene-1,2,3-tricarboxylate?
triicosyl benzene-1,2,3-tricarboxylate has a molecular weight of 1051.76 g/mol, XLogP of 23.28, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triicosyl benzene-1,2,3-tricarboxylate is sourced from PubChem (CID 90768714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).