diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate

C21H36O4Si — CID 11143411

IUPACdiethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC(C)(C)C1CCC#C[Si](C)(C)C
InChIInChI=1S/C21H36O4Si/c1-8-24-18(22)21(19(23)25-9-2)15-12-14-20(3,4)17(21)13-10-11-16-26(5,6)7/h17H,8-10,12-15H2,1-7H3
InChIKeyPADAYPCCUDYOIY-UHFFFAOYSA-N
MW380.60 g/mol
LogP4.59
Rot. Bonds6

About diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate

diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate (PubChem CID 11143411) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate
PubChem CID11143411
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Namediethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC(C)(C)C1CCC#C[Si](C)(C)C
InChIInChI=1S/C21H36O4Si/c1-8-24-18(22)21(19(23)25-9-2)15-12-14-20(3,4)17(21)13-10-11-16-26(5,6)7/h17H,8-10,12-15H2,1-7H3
InChIKeyPADAYPCCUDYOIY-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-but-2-ynylcyclobutane-1-carboxylate
CID 20565057
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
trans-ethyl (1R,3S)-3-hydroxy-1-[3-hydroxy-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-yl]-3-(hydroxymethyl)cyclohexane-1-carboxylate
CID 11517474
diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
ethyl 1-(hydroxymethyl)-2-(2-trimethylsilylethynyl)cyclopropane-1-carboxylate
CID 123597559
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 11575039
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
diethyl 2-(2-chloropropan-2-yl)cyclopentane-1,1-dicarboxylate
CID 11044491
diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
diethyl 2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 11460565
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338

Frequently Asked Questions

What is the IUPAC name of diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate (CID 11143411) is diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCC(C)(C)C1CCC#C[Si](C)(C)C.
What is the InChIKey of diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate?
The InChIKey is PADAYPCCUDYOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-8-24-18(22)21(19(23)25-9-2)15-12-14-20(3,4)17(21)13-10-11-16-26(5,6)7/h17H,8-10,12-15H2,1-7H3.
What are the key properties of diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate?
diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate has a molecular weight of 380.60 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 11143411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).