1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate

C22H34O6 — CID 170841279

IUPAC1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOCCO
InChIInChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-11-15-27-21(24)19-12-9-10-13-20(19)22(25)28-18-17-26-16-14-23/h9-10,12-13,23H,2-8,11,14-18H2,1H3
InChIKeyRAESJFIIGIPOQS-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.15
Rot. Bonds16

About 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate

1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate (PubChem CID 170841279) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
PubChem CID170841279
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOCCO
InChIInChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-11-15-27-21(24)19-12-9-10-13-20(19)22(25)28-18-17-26-16-14-23/h9-10,12-13,23H,2-8,11,14-18H2,1H3
InChIKeyRAESJFIIGIPOQS-UHFFFAOYSA-N
XLogP4.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.15
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

dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 150225256
dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
CID 19013740
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
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

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate (CID 170841279) is 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOCCO.
What is the InChIKey of 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate?
The InChIKey is RAESJFIIGIPOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-11-15-27-21(24)19-12-9-10-13-20(19)22(25)28-18-17-26-16-14-23/h9-10,12-13,23H,2-8,11,14-18H2,1H3.
What are the key properties of 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate?
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate has a molecular weight of 394.51 g/mol, XLogP of 4.15, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 170841279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).