dinonyl benzene-1,2-dicarboxylate

C26H42O4 — CID 6787

IUPACdinonyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
InChIInChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
InChIKeyDROMNWUQASBTFM-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.50
Rot. Bonds18

About dinonyl benzene-1,2-dicarboxylate

dinonyl benzene-1,2-dicarboxylate (PubChem CID 6787) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is dinonyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedinonyl benzene-1,2-dicarboxylate
PubChem CID6787
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namedinonyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
InChIInChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
InChIKeyDROMNWUQASBTFM-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.50
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 dinonyl benzene-1,2-dicarboxylate?
The IUPAC name of dinonyl benzene-1,2-dicarboxylate (CID 6787) is dinonyl benzene-1,2-dicarboxylate.
What is the SMILES notation for dinonyl benzene-1,2-dicarboxylate?
The canonical SMILES for dinonyl benzene-1,2-dicarboxylate is CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC.
What is the InChIKey of dinonyl benzene-1,2-dicarboxylate?
The InChIKey is DROMNWUQASBTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3.
What are the key properties of dinonyl benzene-1,2-dicarboxylate?
dinonyl benzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.50, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).