ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate

C15H28O3Si — CID 11346650

IUPACethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate
SMILESCCOC(=O)C#CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O3Si/c1-7-17-14(16)12-10-8-9-11-13-18-19(5,6)15(2,3)4/h7-9,11,13H2,1-6H3
InChIKeyLMEXCDCFRFRYKP-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.74
Rot. Bonds6

About ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate

ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate (PubChem CID 11346650) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate.

Molecular Properties

Compound Nameethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate
PubChem CID11346650
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Nameethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate
SMILESCCOC(=O)C#CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O3Si/c1-7-17-14(16)12-10-8-9-11-13-18-19(5,6)15(2,3)4/h7-9,11,13H2,1-6H3
InChIKeyLMEXCDCFRFRYKP-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.74
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 4-((tert-butyldimethylsilyl)oxy)but-2-ynoate
CID 11117822
2-Heptynoic acid, 7-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, methyl ester
CID 11231036
Methyl 9-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate
CID 134918732
Ethyl 5-tri(propan-2-yl)silyloxypent-2-ynoate
CID 10542121
5-[Tert-butyl(dimethyl)silyl]oxypentyl acetate
CID 11334474
2-Butynoic acid, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, ethyl ester
CID 11447879
Ethyl 5-[(tert-butyldimethylsilyl)oxy]pent-2-ynoate
CID 11455521
Methyl 6-[tert-butyl(dimethyl)silyl]oxyhex-2-ynoate
CID 11459539
Methyl 5-((tert-butyldimethylsilyl)oxy)pent-2-ynoate
CID 12658853
6-Trimethylsilylhex-5-ynyl acetate
CID 15214160
5-Trimethylsilylpent-4-ynyl acetate
CID 15214170
5-[Tert-butyl(dimethyl)silyl]oxypent-2-ynyl 2,2-dimethylpropanoate
CID 10924521

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate?
The IUPAC name of ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate (CID 11346650) is ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate.
What is the SMILES notation for ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate?
The canonical SMILES for ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate is CCOC(=O)C#CCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate?
The InChIKey is LMEXCDCFRFRYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-7-17-14(16)12-10-8-9-11-13-18-19(5,6)15(2,3)4/h7-9,11,13H2,1-6H3.
What are the key properties of ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate?
ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate has a molecular weight of 284.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate is sourced from PubChem (CID 11346650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).