dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one

C29H43NO5 — CID 175778873

IUPACdioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=c1cccc[nH]1
InChIInChI=1S/C24H38O4.C5H5NO/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;7-5-3-1-2-4-6-5/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-4H,(H,6,7)
InChIKeyCOJGPYMZVGHMEB-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.10
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one

dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one (PubChem CID 175778873) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one
PubChem CID175778873
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Namedioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=c1cccc[nH]1
InChIInChI=1S/C24H38O4.C5H5NO/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;7-5-3-1-2-4-6-5/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-4H,(H,6,7)
InChIKeyCOJGPYMZVGHMEB-UHFFFAOYSA-N
XLogP7.10
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;1H-pyridin-2-one?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one (CID 175778873) is dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=c1cccc[nH]1.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one?
The InChIKey is COJGPYMZVGHMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C5H5NO/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;7-5-3-1-2-4-6-5/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-4H,(H,6,7).
What are the key properties of dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one?
dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one has a molecular weight of 485.67 g/mol, XLogP of 7.10, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one is sourced from PubChem (CID 175778873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).