bis(4-octyldodecyl) benzene-1,2-dicarboxylate

C48H86O4 — CID 57296584

IUPACbis(4-octyldodecyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCC(CCCCCCCC)CCCOC(=O)c1ccccc1C(=O)OCCCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C48H86O4/c1-5-9-13-17-21-25-33-43(34-26-22-18-14-10-6-2)37-31-41-51-47(49)45-39-29-30-40-46(45)48(50)52-42-32-38-44(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-30,39-40,43-44H,5-28,31-38,41-42H2,1-4H3
InChIKeyLOTJAKAOGMWLRJ-UHFFFAOYSA-N
MW727.21 g/mol
LogP15.80
Rot. Bonds38

About bis(4-octyldodecyl) benzene-1,2-dicarboxylate

bis(4-octyldodecyl) benzene-1,2-dicarboxylate (PubChem CID 57296584) has the molecular formula C48H86O4 and a molecular weight of 727.21 g/mol. Its IUPAC name is bis(4-octyldodecyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-octyldodecyl) benzene-1,2-dicarboxylate
PubChem CID57296584
Molecular FormulaC48H86O4
Molecular Weight727.21 g/mol
Exact Mass726.65
IUPAC Namebis(4-octyldodecyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCC(CCCCCCCC)CCCOC(=O)c1ccccc1C(=O)OCCCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C48H86O4/c1-5-9-13-17-21-25-33-43(34-26-22-18-14-10-6-2)37-31-41-51-47(49)45-39-29-30-40-46(45)48(50)52-42-32-38-44(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-30,39-40,43-44H,5-28,31-38,41-42H2,1-4H3
InChIKeyLOTJAKAOGMWLRJ-UHFFFAOYSA-N
XLogP15.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.21
LogP ≤ 515.80
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

1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate
CID 6424115
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
diicosyl benzene-1,2-dicarboxylate
CID 22491819
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
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of bis(4-octyldodecyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(4-octyldodecyl) benzene-1,2-dicarboxylate (CID 57296584) is bis(4-octyldodecyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-octyldodecyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4-octyldodecyl) benzene-1,2-dicarboxylate is CCCCCCCCC(CCCCCCCC)CCCOC(=O)c1ccccc1C(=O)OCCCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of bis(4-octyldodecyl) benzene-1,2-dicarboxylate?
The InChIKey is LOTJAKAOGMWLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86O4/c1-5-9-13-17-21-25-33-43(34-26-22-18-14-10-6-2)37-31-41-51-47(49)45-39-29-30-40-46(45)48(50)52-42-32-38-44(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-30,39-40,43-44H,5-28,31-38,41-42H2,1-4H3.
What are the key properties of bis(4-octyldodecyl) benzene-1,2-dicarboxylate?
bis(4-octyldodecyl) benzene-1,2-dicarboxylate has a molecular weight of 727.21 g/mol, XLogP of 15.80, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-octyldodecyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 57296584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).