diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate

C19H34O4Si — CID 102303647

IUPACdiethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate
SMILESCCCC[C@@H](C#C[Si](C)(C)C)[C@H](C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O4Si/c1-8-11-12-16(13-14-24(5,6)7)15(4)17(18(20)22-9-2)19(21)23-10-3/h15-17H,8-12H2,1-7H3/t15-,16-/m0/s1
InChIKeyYPRCMOUUCRUQBQ-HOTGVXAUSA-N
MW354.56 g/mol
LogP4.05
Rot. Bonds9

About diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate

diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate (PubChem CID 102303647) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate
PubChem CID102303647
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namediethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate
SMILESCCCC[C@@H](C#C[Si](C)(C)C)[C@H](C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O4Si/c1-8-11-12-16(13-14-24(5,6)7)15(4)17(18(20)22-9-2)19(21)23-10-3/h15-17H,8-12H2,1-7H3/t15-,16-/m0/s1
InChIKeyYPRCMOUUCRUQBQ-HOTGVXAUSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.05
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

diethyl 2-[(4S)-9-trimethylsilylnona-1,2-dien-8-yn-4-yl]propanedioate
CID 134947378
Diethyl 2-(3-hexylundecan-2-yl)propanedioate
CID 134850621
Methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate
CID 102590111
Methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate
CID 102590117
Diethyl 2-(3'-decynyl)-2-cyclohexylmalonate
CID 129727227
Diethyl 6-tetradecynylmalonate
CID 129775647
Ethyl 2-acetyl-9-[tert-butyl(dimethyl)silyl]oxynonanoate
CID 135070686
Ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate
CID 137316270
2-Trimethylsilylethyl 2-methyl-5-oxo-2-(5-trimethylsilylpent-4-ynyl)cyclopentane-1-carboxylate
CID 155932455
Diethyl undecan-2-ylpropanedioate
CID 239016
Diethyl 2-decan-3-ylpropanedioate
CID 18694751
Diethyl 2-undecan-3-ylpropanedioate
CID 18791926

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate (CID 102303647) is diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate is CCCC[C@@H](C#C[Si](C)(C)C)[C@H](C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate?
The InChIKey is YPRCMOUUCRUQBQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-8-11-12-16(13-14-24(5,6)7)15(4)17(18(20)22-9-2)19(21)23-10-3/h15-17H,8-12H2,1-7H3/t15-,16-/m0/s1.
What are the key properties of diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate?
diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate has a molecular weight of 354.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)heptan-2-yl]propanedioate is sourced from PubChem (CID 102303647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).