1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate

C20H40O7Si — CID 23393508

IUPAC1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C20H40O7Si/c1-11-20(7,15-19(5,6)16(21)27-18(2,3)4)17(22)26-13-12-14-28(23-8,24-9)25-10/h11-15H2,1-10H3
InChIKeyMQFDSGZMPPDDER-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.97
Rot. Bonds12

About 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 23393508) has the molecular formula C20H40O7Si and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID23393508
Molecular FormulaC20H40O7Si
Molecular Weight420.62 g/mol
Exact Mass420.25
IUPAC Name1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C20H40O7Si/c1-11-20(7,15-19(5,6)16(21)27-18(2,3)4)17(22)26-13-12-14-28(23-8,24-9)25-10/h11-15H2,1-10H3
InChIKeyMQFDSGZMPPDDER-UHFFFAOYSA-N
XLogP3.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-O-methyl 5-O-(3-trimethoxysilylpropyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59950490
1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 20643559
1-O-methyl 5-O-(3-trimethylsilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20729167
Dibutyl 2,2-diethylpentanedioate
CID 22939790
1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 5-O-(2-methoxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 53729023
1-O-(2-hydroxyethyl) 5-O-(3-trimethoxysilylpropyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 57931559
2-Ethyl-2,4,4-trimethyl-5-oxo-5-(3-trimethoxysilylpropoxy)pentanoic acid
CID 58351310
1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58462752
1-O-butyl 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 58554708
1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate
CID 58612879
Butyl 2-ethyl-2,4,4-trimethyl-5-oxo-5-trimethylsilylpentanoate
CID 58695095
1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate
CID 59079253

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 23393508) is 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCCC[Si](OC)(OC)OC.
What is the InChIKey of 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is MQFDSGZMPPDDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O7Si/c1-11-20(7,15-19(5,6)16(21)27-18(2,3)4)17(22)26-13-12-14-28(23-8,24-9)25-10/h11-15H2,1-10H3.
What are the key properties of 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 420.62 g/mol, XLogP of 3.97, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 23393508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).