diethyl 2-(8-triethylsilyloctyl)propanedioate

C21H42O4Si — CID 86200662

IUPACdiethyl 2-(8-triethylsilyloctyl)propanedioate
SMILESCCOC(=O)C(CCCCCCCC[Si](CC)(CC)CC)C(=O)OCC
InChIInChI=1S/C21H42O4Si/c1-6-24-20(22)19(21(23)25-7-2)17-15-13-11-12-14-16-18-26(8-3,9-4)10-5/h19H,6-18H2,1-5H3
InChIKeyCUSKREWSIFDMPE-UHFFFAOYSA-N
MW386.65 g/mol
LogP5.97
Rot. Bonds16

About diethyl 2-(8-triethylsilyloctyl)propanedioate

diethyl 2-(8-triethylsilyloctyl)propanedioate (PubChem CID 86200662) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is diethyl 2-(8-triethylsilyloctyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(8-triethylsilyloctyl)propanedioate
PubChem CID86200662
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Namediethyl 2-(8-triethylsilyloctyl)propanedioate
SMILESCCOC(=O)C(CCCCCCCC[Si](CC)(CC)CC)C(=O)OCC
InChIInChI=1S/C21H42O4Si/c1-6-24-20(22)19(21(23)25-7-2)17-15-13-11-12-14-16-18-26(8-3,9-4)10-5/h19H,6-18H2,1-5H3
InChIKeyCUSKREWSIFDMPE-UHFFFAOYSA-N
XLogP5.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.97
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'}

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Related Compounds

Diethyl hexylmalonate
CID 79385
Diethyl pentylmalonate
CID 80167
Diethyl tetradecylpropanedioate
CID 252353
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
Diethyl heptylmalonate
CID 219464
Tetraethyl 1,1,5,5-pentanetetracarboxylate
CID 249300
Diethyl dodecylpropanedioate
CID 252349
Diethyl octylmalonate
CID 252340
Diethyl octadecylpropanedioate
CID 252260
2-Pentyl-propanedioic acid dipropyl ester
CID 22417517

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(8-triethylsilyloctyl)propanedioate?
The IUPAC name of diethyl 2-(8-triethylsilyloctyl)propanedioate (CID 86200662) is diethyl 2-(8-triethylsilyloctyl)propanedioate.
What is the SMILES notation for diethyl 2-(8-triethylsilyloctyl)propanedioate?
The canonical SMILES for diethyl 2-(8-triethylsilyloctyl)propanedioate is CCOC(=O)C(CCCCCCCC[Si](CC)(CC)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-(8-triethylsilyloctyl)propanedioate?
The InChIKey is CUSKREWSIFDMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-6-24-20(22)19(21(23)25-7-2)17-15-13-11-12-14-16-18-26(8-3,9-4)10-5/h19H,6-18H2,1-5H3.
What are the key properties of diethyl 2-(8-triethylsilyloctyl)propanedioate?
diethyl 2-(8-triethylsilyloctyl)propanedioate has a molecular weight of 386.65 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(8-triethylsilyloctyl)propanedioate is sourced from PubChem (CID 86200662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).