5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C31H58O11Si — CID 20813398

IUPAC5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCOC(=O)C(C)(C)CC)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C31H58O11Si/c1-13-16-18-39-26(34)30(8,15-3)22-31(9,27(35)40-19-17-20-43(36-10,37-11)38-12)21-29(6,7)25(33)42-23-41-24(32)28(4,5)14-2/h13-23H2,1-12H3
InChIKeyMBPFXXVAIXDEMX-UHFFFAOYSA-N
MW634.88 g/mol
LogP5.85
Rot. Bonds22

About 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20813398) has the molecular formula C31H58O11Si and a molecular weight of 634.88 g/mol. Its IUPAC name is 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID20813398
Molecular FormulaC31H58O11Si
Molecular Weight634.88 g/mol
Exact Mass634.37
IUPAC Name5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCOC(=O)C(C)(C)CC)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C31H58O11Si/c1-13-16-18-39-26(34)30(8,15-3)22-31(9,27(35)40-19-17-20-43(36-10,37-11)38-12)21-29(6,7)25(33)42-23-41-24(32)28(4,5)14-2/h13-23H2,1-12H3
InChIKeyMBPFXXVAIXDEMX-UHFFFAOYSA-N
XLogP5.85
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20813398) is 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCOC(=O)C(C)(C)CC)C(=O)OCCC[Si](OC)(OC)OC.
What is the InChIKey of 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is MBPFXXVAIXDEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O11Si/c1-13-16-18-39-26(34)30(8,15-3)22-31(9,27(35)40-19-17-20-43(36-10,37-11)38-12)21-29(6,7)25(33)42-23-41-24(32)28(4,5)14-2/h13-23H2,1-12H3.
What are the key properties of 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 634.88 g/mol, XLogP of 5.85, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20813398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).