diundecyl benzene-1,2-dicarboxylate

C30H50O4 — CID 19283

IUPACdiundecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3
InChIKeyQQVHEQUEHCEAKS-UHFFFAOYSA-N
MW474.73 g/mol
LogP9.06
Rot. Bonds22

About diundecyl benzene-1,2-dicarboxylate

diundecyl benzene-1,2-dicarboxylate (PubChem CID 19283) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is diundecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediundecyl benzene-1,2-dicarboxylate
PubChem CID19283
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Namediundecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3
InChIKeyQQVHEQUEHCEAKS-UHFFFAOYSA-N
XLogP9.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 59.06
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 diundecyl benzene-1,2-dicarboxylate?
The IUPAC name of diundecyl benzene-1,2-dicarboxylate (CID 19283) is diundecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for diundecyl benzene-1,2-dicarboxylate?
The canonical SMILES for diundecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC.
What is the InChIKey of diundecyl benzene-1,2-dicarboxylate?
The InChIKey is QQVHEQUEHCEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3.
What are the key properties of diundecyl benzene-1,2-dicarboxylate?
diundecyl benzene-1,2-dicarboxylate has a molecular weight of 474.73 g/mol, XLogP of 9.06, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diundecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 19283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).