tetraundecyl benzene-1,2,3,4-tetracarboxylate

C54H94O8 — CID 141409401

IUPACtetraundecyl benzene-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCC)c1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C54H94O8/c1-5-9-13-17-21-25-29-33-37-43-59-51(55)47-41-42-48(52(56)60-44-38-34-30-26-22-18-14-10-6-2)50(54(58)62-46-40-36-32-28-24-20-16-12-8-4)49(47)53(57)61-45-39-35-31-27-23-19-15-11-7-3/h41-42H,5-40,43-46H2,1-4H3
InChIKeyMXRVFUPKXGDZKV-UHFFFAOYSA-N
MW871.34 g/mol
LogP16.44
Rot. Bonds44

About tetraundecyl benzene-1,2,3,4-tetracarboxylate

tetraundecyl benzene-1,2,3,4-tetracarboxylate (PubChem CID 141409401) has the molecular formula C54H94O8 and a molecular weight of 871.34 g/mol. Its IUPAC name is tetraundecyl benzene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetraundecyl benzene-1,2,3,4-tetracarboxylate
PubChem CID141409401
Molecular FormulaC54H94O8
Molecular Weight871.34 g/mol
Exact Mass870.69
IUPAC Nametetraundecyl benzene-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCC)c1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C54H94O8/c1-5-9-13-17-21-25-29-33-37-43-59-51(55)47-41-42-48(52(56)60-44-38-34-30-26-22-18-14-10-6-2)50(54(58)62-46-40-36-32-28-24-20-16-12-8-4)49(47)53(57)61-45-39-35-31-27-23-19-15-11-7-3/h41-42H,5-40,43-46H2,1-4H3
InChIKeyMXRVFUPKXGDZKV-UHFFFAOYSA-N
XLogP16.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.34
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
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

Frequently Asked Questions

What is the IUPAC name of tetraundecyl benzene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetraundecyl benzene-1,2,3,4-tetracarboxylate (CID 141409401) is tetraundecyl benzene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetraundecyl benzene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetraundecyl benzene-1,2,3,4-tetracarboxylate is CCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCC)c1C(=O)OCCCCCCCCCCC.
What is the InChIKey of tetraundecyl benzene-1,2,3,4-tetracarboxylate?
The InChIKey is MXRVFUPKXGDZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H94O8/c1-5-9-13-17-21-25-29-33-37-43-59-51(55)47-41-42-48(52(56)60-44-38-34-30-26-22-18-14-10-6-2)50(54(58)62-46-40-36-32-28-24-20-16-12-8-4)49(47)53(57)61-45-39-35-31-27-23-19-15-11-7-3/h41-42H,5-40,43-46H2,1-4H3.
What are the key properties of tetraundecyl benzene-1,2,3,4-tetracarboxylate?
tetraundecyl benzene-1,2,3,4-tetracarboxylate has a molecular weight of 871.34 g/mol, XLogP of 16.44, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraundecyl benzene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 141409401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).