methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate

C16H30O3Si — CID 134862111

IUPACmethyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate
SMILESCCCCCC(C#CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-8-9-10-11-14(12-13-15(17)18-5)19-20(6,7)16(2,3)4/h14H,8-11H2,1-7H3
InChIKeyDCCSEQZKRWGRNI-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.13
Rot. Bonds6

About methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate

methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate (PubChem CID 134862111) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate
PubChem CID134862111
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Namemethyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate
SMILESCCCCCC(C#CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-8-9-10-11-14(12-13-15(17)18-5)19-20(6,7)16(2,3)4/h14H,8-11H2,1-7H3
InChIKeyDCCSEQZKRWGRNI-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate?
The IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate (CID 134862111) is methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate.
What is the SMILES notation for methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate?
The canonical SMILES for methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate is CCCCCC(C#CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate?
The InChIKey is DCCSEQZKRWGRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-8-9-10-11-14(12-13-15(17)18-5)19-20(6,7)16(2,3)4/h14H,8-11H2,1-7H3.
What are the key properties of methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate?
methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate has a molecular weight of 298.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate is sourced from PubChem (CID 134862111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).