diethyl 2-(12-trimethylsilyldodecyl)propanedioate

C22H44O4Si — CID 86200825

IUPACdiethyl 2-(12-trimethylsilyldodecyl)propanedioate
SMILESCCOC(=O)C(CCCCCCCCCCCC[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C22H44O4Si/c1-6-25-21(23)20(22(24)26-7-2)18-16-14-12-10-8-9-11-13-15-17-19-27(3,4)5/h20H,6-19H2,1-5H3
InChIKeyVZOZKVPJLNNWSU-UHFFFAOYSA-N
MW400.68 g/mol
LogP6.36
Rot. Bonds17

About diethyl 2-(12-trimethylsilyldodecyl)propanedioate

diethyl 2-(12-trimethylsilyldodecyl)propanedioate (PubChem CID 86200825) has the molecular formula C22H44O4Si and a molecular weight of 400.68 g/mol. Its IUPAC name is diethyl 2-(12-trimethylsilyldodecyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(12-trimethylsilyldodecyl)propanedioate
PubChem CID86200825
Molecular FormulaC22H44O4Si
Molecular Weight400.68 g/mol
Exact Mass400.30
IUPAC Namediethyl 2-(12-trimethylsilyldodecyl)propanedioate
SMILESCCOC(=O)C(CCCCCCCCCCCC[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C22H44O4Si/c1-6-25-21(23)20(22(24)26-7-2)18-16-14-12-10-8-9-11-13-15-17-19-27(3,4)5/h20H,6-19H2,1-5H3
InChIKeyVZOZKVPJLNNWSU-UHFFFAOYSA-N
XLogP6.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze diethyl 2-(12-trimethylsilyldodecyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
ethyl 2-acetyltridecanoate
CID 539486
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
diethyl 2-[4-(ethylamino)butyl]propanedioate
CID 118595670
diethyl 2-octyl-3-oxobutanedioate
CID 13142865
ethyl 2-acetyl-8-methylnonanoate
CID 18370281
2-ethoxycarbonyl-6-hydroxyhexanoic acid
CID 54281479
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(12-trimethylsilyldodecyl)propanedioate?
The IUPAC name of diethyl 2-(12-trimethylsilyldodecyl)propanedioate (CID 86200825) is diethyl 2-(12-trimethylsilyldodecyl)propanedioate.
What is the SMILES notation for diethyl 2-(12-trimethylsilyldodecyl)propanedioate?
The canonical SMILES for diethyl 2-(12-trimethylsilyldodecyl)propanedioate is CCOC(=O)C(CCCCCCCCCCCC[Si](C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(12-trimethylsilyldodecyl)propanedioate?
The InChIKey is VZOZKVPJLNNWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4Si/c1-6-25-21(23)20(22(24)26-7-2)18-16-14-12-10-8-9-11-13-15-17-19-27(3,4)5/h20H,6-19H2,1-5H3.
What are the key properties of diethyl 2-(12-trimethylsilyldodecyl)propanedioate?
diethyl 2-(12-trimethylsilyldodecyl)propanedioate has a molecular weight of 400.68 g/mol, XLogP of 6.36, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(12-trimethylsilyldodecyl)propanedioate is sourced from PubChem (CID 86200825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).