3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate

C26H46O9 — CID 20748204

IUPAC3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
SMILESCCCCOC(=O)C(CC(C)(C)C(=O)OCCO)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC
InChIInChI=1S/C26H46O9/c1-9-12-14-34-20(28)19(16-24(4,5)21(29)35-15-13-27)17-26(7,23(31)33-11-3)18-25(6,10-2)22(30)32-8/h19,27H,9-18H2,1-8H3
InChIKeyWGBNELWSZZLNGF-UHFFFAOYSA-N
MW502.65 g/mol
LogP3.84
Rot. Bonds17

About 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate

3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate (PubChem CID 20748204) has the molecular formula C26H46O9 and a molecular weight of 502.65 g/mol. Its IUPAC name is 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
PubChem CID20748204
Molecular FormulaC26H46O9
Molecular Weight502.65 g/mol
Exact Mass502.31
IUPAC Name3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
SMILESCCCCOC(=O)C(CC(C)(C)C(=O)OCCO)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC
InChIInChI=1S/C26H46O9/c1-9-12-14-34-20(28)19(16-24(4,5)21(29)35-15-13-27)17-26(7,23(31)33-11-3)18-25(6,10-2)22(30)32-8/h19,27H,9-18H2,1-8H3
InChIKeyWGBNELWSZZLNGF-UHFFFAOYSA-N
XLogP3.84
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The IUPAC name of 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate (CID 20748204) is 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The canonical SMILES for 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate is CCCCOC(=O)C(CC(C)(C)C(=O)OCCO)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC.
What is the InChIKey of 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
The InChIKey is WGBNELWSZZLNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O9/c1-9-12-14-34-20(28)19(16-24(4,5)21(29)35-15-13-27)17-26(7,23(31)33-11-3)18-25(6,10-2)22(30)32-8/h19,27H,9-18H2,1-8H3.
What are the key properties of 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate?
3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 502.65 g/mol, XLogP of 3.84, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 7-O-methyl 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 20748204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).