dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate

C50H80O8 — CID 159101599

IUPACdinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C26H42O4.C24H38O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3;13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyKDIWBLQOZVTOKO-UHFFFAOYSA-N
MW809.18 g/mol
LogP14.22
Rot. Bonds34

About dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate

dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate (PubChem CID 159101599) has the molecular formula C50H80O8 and a molecular weight of 809.18 g/mol. Its IUPAC name is dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
PubChem CID159101599
Molecular FormulaC50H80O8
Molecular Weight809.18 g/mol
Exact Mass808.59
IUPAC Namedinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C26H42O4.C24H38O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3;13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyKDIWBLQOZVTOKO-UHFFFAOYSA-N
XLogP14.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.18
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
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
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate?
The IUPAC name of dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate (CID 159101599) is dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate.
What is the SMILES notation for dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate?
The canonical SMILES for dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate is CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.
What is the InChIKey of dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate?
The InChIKey is KDIWBLQOZVTOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4.C24H38O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3;13-14,17-18H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate?
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate has a molecular weight of 809.18 g/mol, XLogP of 14.22, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 159101599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).