2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate

C23H34Cl2O4 — CID 91720798

IUPAC2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(Cl)Cl
InChIInChI=1S/C23H34Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-28-22(26)19-15-12-13-16-20(19)23(27)29-18-21(24)25/h12-13,15-16,21H,2-11,14,17-18H2,1H3
InChIKeyUMLKZQZCQZHFGI-UHFFFAOYSA-N
MW445.43 g/mol
LogP7.11
Rot. Bonds16

About 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate

2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate (PubChem CID 91720798) has the molecular formula C23H34Cl2O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate
PubChem CID91720798
Molecular FormulaC23H34Cl2O4
Molecular Weight445.43 g/mol
Exact Mass444.18
IUPAC Name2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(Cl)Cl
InChIInChI=1S/C23H34Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-28-22(26)19-15-12-13-16-20(19)23(27)29-18-21(24)25/h12-13,15-16,21H,2-11,14,17-18H2,1H3
InChIKeyUMLKZQZCQZHFGI-UHFFFAOYSA-N
XLogP7.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720795
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91720302
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
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
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate (CID 91720798) is 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(Cl)Cl.
What is the InChIKey of 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate?
The InChIKey is UMLKZQZCQZHFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-28-22(26)19-15-12-13-16-20(19)23(27)29-18-21(24)25/h12-13,15-16,21H,2-11,14,17-18H2,1H3.
What are the key properties of 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate?
2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate has a molecular weight of 445.43 g/mol, XLogP of 7.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).