diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate

C19H34O4Si — CID 11739725

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

About diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate

diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate (PubChem CID 11739725) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate
PubChem CID11739725
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namediethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate
SMILESCCCC[C@H](C(C(=O)OCC)C(=O)OCC)[C@@H](C)C#C[Si](C)(C)C
InChIInChI=1S/C19H34O4Si/c1-8-11-12-16(15(4)13-14-24(5,6)7)17(18(20)22-9-2)19(21)23-10-3/h15-17H,8-12H2,1-7H3/t15-,16-/m0/s1
InChIKeyVQXFBYMGBPQUIC-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
Methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate
CID 102590117
Diethyl 6-tetradecynylmalonate
CID 129775647
triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate
CID 134953902
Ethyl 2-acetyl-9-[tert-butyl(dimethyl)silyl]oxynonanoate
CID 135070686
Ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate
CID 137316270
Diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate
CID 19904689
Dimethyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate
CID 57272697
Diethyl 2-(8-triethylsilyloctyl)propanedioate
CID 86200662
Diethyl 2-[10-[cyclohexyl(dimethyl)silyl]decyl]propanedioate
CID 86200675
Diethyl 2-(12-trimethylsilyldodecyl)propanedioate
CID 86200825
Diethyl 2-(10-trimethylsilyldecyl)propanedioate
CID 86200880

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate?
The IUPAC name of diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate (CID 11739725) is diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate is CCCC[C@H](C(C(=O)OCC)C(=O)OCC)[C@@H](C)C#C[Si](C)(C)C.
What is the InChIKey of diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate?
The InChIKey is VQXFBYMGBPQUIC-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-8-11-12-16(15(4)13-14-24(5,6)7)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-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate?
diethyl 2-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-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-[(5S,6R)-6-methyl-8-trimethylsilyloct-7-yn-5-yl]propanedioate is sourced from PubChem (CID 11739725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).