didodecyl benzene-1,2-dicarboxylate

C32H54O4 — CID 17082

IUPACdidodecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3
InChIKeyPUFGCEQWYLJYNJ-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.84
Rot. Bonds24

About didodecyl benzene-1,2-dicarboxylate

didodecyl benzene-1,2-dicarboxylate (PubChem CID 17082) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is didodecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedidodecyl benzene-1,2-dicarboxylate
PubChem CID17082
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Namedidodecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3
InChIKeyPUFGCEQWYLJYNJ-UHFFFAOYSA-N
XLogP9.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.84
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 didodecyl benzene-1,2-dicarboxylate?
The IUPAC name of didodecyl benzene-1,2-dicarboxylate (CID 17082) is didodecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for didodecyl benzene-1,2-dicarboxylate?
The canonical SMILES for didodecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl benzene-1,2-dicarboxylate?
The InChIKey is PUFGCEQWYLJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3.
What are the key properties of didodecyl benzene-1,2-dicarboxylate?
didodecyl benzene-1,2-dicarboxylate has a molecular weight of 502.78 g/mol, XLogP of 9.84, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 17082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).