dioctyl benzene-1,2-dicarboxylate;2H-triazole

C26H41N3O4 — CID 174937064

IUPACdioctyl benzene-1,2-dicarboxylate;2H-triazole
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1cn[nH]n1
InChIInChI=1S/C24H38O4.C2H3N3/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;1-2-4-5-3-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-2H,(H,3,4,5)
InChIKeyWYFJYAIHSTWAQM-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.53
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;2H-triazole

dioctyl benzene-1,2-dicarboxylate;2H-triazole (PubChem CID 174937064) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;2H-triazole.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;2H-triazole
PubChem CID174937064
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Namedioctyl benzene-1,2-dicarboxylate;2H-triazole
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1cn[nH]n1
InChIInChI=1S/C24H38O4.C2H3N3/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;1-2-4-5-3-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-2H,(H,3,4,5)
InChIKeyWYFJYAIHSTWAQM-UHFFFAOYSA-N
XLogP6.53
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
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
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;2H-triazole?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;2H-triazole (CID 174937064) is dioctyl benzene-1,2-dicarboxylate;2H-triazole.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;2H-triazole?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;2H-triazole is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1cn[nH]n1.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;2H-triazole?
The InChIKey is WYFJYAIHSTWAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C2H3N3/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;1-2-4-5-3-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-2H,(H,3,4,5).
What are the key properties of dioctyl benzene-1,2-dicarboxylate;2H-triazole?
dioctyl benzene-1,2-dicarboxylate;2H-triazole has a molecular weight of 459.63 g/mol, XLogP of 6.53, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;2H-triazole is sourced from PubChem (CID 174937064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).