2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate

C20H32O4Si — CID 91735887

IUPAC2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4Si/c1-7-8-9-12-15-23-18(21)16-13-10-11-14-17(16)19(22)24-25(5,6)20(2,3)4/h10-11,13-14H,7-9,12,15H2,1-6H3
InChIKeyINOBFBQQBPZPSC-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.59
Rot. Bonds8

About 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate

2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate (PubChem CID 91735887) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate
PubChem CID91735887
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Name2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4Si/c1-7-8-9-12-15-23-18(21)16-13-10-11-14-17(16)19(22)24-25(5,6)20(2,3)4/h10-11,13-14H,7-9,12,15H2,1-6H3
InChIKeyINOBFBQQBPZPSC-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate (CID 91735887) is 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate?
The InChIKey is INOBFBQQBPZPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4Si/c1-7-8-9-12-15-23-18(21)16-13-10-11-14-17(16)19(22)24-25(5,6)20(2,3)4/h10-11,13-14H,7-9,12,15H2,1-6H3.
What are the key properties of 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate?
2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate has a molecular weight of 364.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91735887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).