dioctyl benzene-1,2-dicarboxylate

C24H38O4 — CID 8346

IUPACdioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyMQIUGAXCHLFZKX-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.72
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate

dioctyl benzene-1,2-dicarboxylate (PubChem CID 8346) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate
PubChem CID8346
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namedioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyMQIUGAXCHLFZKX-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.72
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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Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate (CID 8346) is dioctyl benzene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate?
The InChIKey is MQIUGAXCHLFZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of dioctyl benzene-1,2-dicarboxylate?
dioctyl benzene-1,2-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 8346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).