diicosyl benzene-1,2-dicarboxylate

C48H86O4 — CID 22491819

IUPACdiicosyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-51-47(49)45-41-37-38-42-46(45)48(50)52-44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39-40,43-44H2,1-2H3
InChIKeyJVJDKGTXHBCLLJ-UHFFFAOYSA-N
MW727.21 g/mol
LogP16.08
Rot. Bonds40

About diicosyl benzene-1,2-dicarboxylate

diicosyl benzene-1,2-dicarboxylate (PubChem CID 22491819) has the molecular formula C48H86O4 and a molecular weight of 727.21 g/mol. Its IUPAC name is diicosyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediicosyl benzene-1,2-dicarboxylate
PubChem CID22491819
Molecular FormulaC48H86O4
Molecular Weight727.21 g/mol
Exact Mass726.65
IUPAC Namediicosyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-51-47(49)45-41-37-38-42-46(45)48(50)52-44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39-40,43-44H2,1-2H3
InChIKeyJVJDKGTXHBCLLJ-UHFFFAOYSA-N
XLogP16.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.21
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
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
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of diicosyl benzene-1,2-dicarboxylate?
The IUPAC name of diicosyl benzene-1,2-dicarboxylate (CID 22491819) is diicosyl benzene-1,2-dicarboxylate.
What is the SMILES notation for diicosyl benzene-1,2-dicarboxylate?
The canonical SMILES for diicosyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of diicosyl benzene-1,2-dicarboxylate?
The InChIKey is JVJDKGTXHBCLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-51-47(49)45-41-37-38-42-46(45)48(50)52-44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39-40,43-44H2,1-2H3.
What are the key properties of diicosyl benzene-1,2-dicarboxylate?
diicosyl benzene-1,2-dicarboxylate has a molecular weight of 727.21 g/mol, XLogP of 16.08, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diicosyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 22491819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).