ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate

C17H30O3Si — CID 11130716

IUPACethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate
SMILESC=C[C@H](CCC#CC(=O)OCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-8-15(12-10-11-13-16(18)19-9-2)14-20-21(6,7)17(3,4)5/h8,15H,1,9-10,12,14H2,2-7H3/t15-/m1/s1
InChIKeyYJXZQUJOGIMMMZ-OAHLLOKOSA-N
MW310.51 g/mol
LogP4.16
Rot. Bonds7

About ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate

ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate (PubChem CID 11130716) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate.

Molecular Properties

Compound Nameethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate
PubChem CID11130716
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Nameethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate
SMILESC=C[C@H](CCC#CC(=O)OCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-8-15(12-10-11-13-16(18)19-9-2)14-20-21(6,7)17(3,4)5/h8,15H,1,9-10,12,14H2,2-7H3/t15-/m1/s1
InChIKeyYJXZQUJOGIMMMZ-OAHLLOKOSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate
CID 134887120
methyl (4R,6S)-6-methyl-4-trimethylsilyloxynon-8-en-2-ynoate
CID 10061588
methyl (4R,6R)-6-methyl-4-trimethylsilyloxynon-8-en-2-ynoate
CID 11054685
Ethyl 7-[tert-butyl(dimethyl)silyl]oxynon-8-en-2-ynoate
CID 102362687
ethyl (6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate
CID 135676644

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate?
The IUPAC name of ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate (CID 11130716) is ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate.
What is the SMILES notation for ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate?
The canonical SMILES for ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate is C=C[C@H](CCC#CC(=O)OCC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate?
The InChIKey is YJXZQUJOGIMMMZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-8-15(12-10-11-13-16(18)19-9-2)14-20-21(6,7)17(3,4)5/h8,15H,1,9-10,12,14H2,2-7H3/t15-/m1/s1.
What are the key properties of ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate?
ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate has a molecular weight of 310.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate is sourced from PubChem (CID 11130716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).