tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C23H42O9 — CID 140642396

IUPACtris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC
InChIInChI=1S/C23H42O9/c1-9-22(4,19(25)31-14-11-28-7)17-23(5,20(26)32-15-12-29-8)16-21(2,3)18(24)30-13-10-27-6/h9-17H2,1-8H3
InChIKeyIQJXJPQRDKSQPA-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.78
Rot. Bonds17

About tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 140642396) has the molecular formula C23H42O9 and a molecular weight of 462.58 g/mol. Its IUPAC name is tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID140642396
Molecular FormulaC23H42O9
Molecular Weight462.58 g/mol
Exact Mass462.28
IUPAC Nametris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC
InChIInChI=1S/C23H42O9/c1-9-22(4,19(25)31-14-11-28-7)17-23(5,20(26)32-15-12-29-8)16-21(2,3)18(24)30-13-10-27-6/h9-17H2,1-8H3
InChIKeyIQJXJPQRDKSQPA-UHFFFAOYSA-N
XLogP2.78
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
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 tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 140642396) is tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC.
What is the InChIKey of tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is IQJXJPQRDKSQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O9/c1-9-22(4,19(25)31-14-11-28-7)17-23(5,20(26)32-15-12-29-8)16-21(2,3)18(24)30-13-10-27-6/h9-17H2,1-8H3.
What are the key properties of tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 462.58 g/mol, XLogP of 2.78, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methoxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 140642396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).