ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate

C20H38O3Si — CID 135015259

IUPACethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate
SMILESCCCCCCCC[C@H](C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-8-10-11-12-13-14-15-18(16-17-19(21)22-9-2)23-24(6,7)20(3,4)5/h18H,8-15H2,1-7H3/t18-/m1/s1
InChIKeyZQPJCUMGLGKQBC-GOSISDBHSA-N
MW354.61 g/mol
LogP5.69
Rot. Bonds10

About ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate

ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate (PubChem CID 135015259) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate.

Molecular Properties

Compound Nameethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate
PubChem CID135015259
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Nameethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate
SMILESCCCCCCCC[C@H](C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-8-10-11-12-13-14-15-18(16-17-19(21)22-9-2)23-24(6,7)20(3,4)5/h18H,8-15H2,1-7H3/t18-/m1/s1
InChIKeyZQPJCUMGLGKQBC-GOSISDBHSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 9-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate
CID 134918732
methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxydec-2-ynoate
CID 57327614
[(3R)-1-trimethylsilylnon-1-yn-3-yl] acetate
CID 71613021
1-Trimethylsilylnon-2-yn-4-yl acetate
CID 101413583
11-Tri(propan-2-yl)silylundec-10-ynyl acetate
CID 101472039
Methyl 14-trimethylsilyloxy-2-tetradecynoate
CID 129726234
Ethyl 7-[2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]hept-2-ynoate
CID 134831274
Methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate
CID 134862111
1-[Tert-butyl(dimethyl)silyl]oxynonan-5-yl acetate
CID 134880795
10-[Tert-butyl(dimethyl)silyl]oxydecan-2-yl acetate
CID 134979976
Ethyl 8-((tert-butyldimethylsilyl)oxy)oct-2-ynoate
CID 138375704
1-Oxacyclotetradec-5-yn-2-one, 8-(t-butyldimethylsilyloxy)-14-[4-(t-butyldimethylsilyloxy)butyl]-
CID 554475

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate?
The IUPAC name of ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate (CID 135015259) is ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate.
What is the SMILES notation for ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate?
The canonical SMILES for ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate is CCCCCCCC[C@H](C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate?
The InChIKey is ZQPJCUMGLGKQBC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-8-10-11-12-13-14-15-18(16-17-19(21)22-9-2)23-24(6,7)20(3,4)5/h18H,8-15H2,1-7H3/t18-/m1/s1.
What are the key properties of ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate?
ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate has a molecular weight of 354.61 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate is sourced from PubChem (CID 135015259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).