dioctyl benzene-1,2-dicarboxylate;dihydrate

C24H42O6 — CID 174523896

IUPACdioctyl benzene-1,2-dicarboxylate;dihydrate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O.O
InChIInChI=1S/C24H38O4.2H2O/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;;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2*1H2
InChIKeyQHMGTYZIJAZJKH-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.07
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;dihydrate

dioctyl benzene-1,2-dicarboxylate;dihydrate (PubChem CID 174523896) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;dihydrate.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;dihydrate
PubChem CID174523896
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Namedioctyl benzene-1,2-dicarboxylate;dihydrate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O.O
InChIInChI=1S/C24H38O4.2H2O/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;;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2*1H2
InChIKeyQHMGTYZIJAZJKH-UHFFFAOYSA-N
XLogP5.07
TPSA115.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.07
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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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
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 dioctyl benzene-1,2-dicarboxylate;dihydrate?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;dihydrate (CID 174523896) is dioctyl benzene-1,2-dicarboxylate;dihydrate.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;dihydrate?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;dihydrate is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O.O.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;dihydrate?
The InChIKey is QHMGTYZIJAZJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.2H2O/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;;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2*1H2.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;dihydrate?
dioctyl benzene-1,2-dicarboxylate;dihydrate has a molecular weight of 426.59 g/mol, XLogP of 5.07, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;dihydrate is sourced from PubChem (CID 174523896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).