dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol

C26H44O6 — CID 19013740

IUPACdioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.OCCO
InChIInChI=1S/C24H38O4.C2H6O2/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;3-1-2-4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;3-4H,1-2H2
InChIKeyCKMDHRJWHNGDND-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.69
Rot. Bonds17

About dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol

dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol (PubChem CID 19013740) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
PubChem CID19013740
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Namedioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.OCCO
InChIInChI=1S/C24H38O4.C2H6O2/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;3-1-2-4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;3-4H,1-2H2
InChIKeyCKMDHRJWHNGDND-UHFFFAOYSA-N
XLogP5.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 150225256
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
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

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol (CID 19013740) is dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.OCCO.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol?
The InChIKey is CKMDHRJWHNGDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C2H6O2/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;3-1-2-4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;3-4H,1-2H2.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol?
dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol has a molecular weight of 452.63 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol is sourced from PubChem (CID 19013740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).