ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate

C16H30O4Si — CID 177256876

IUPACethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate
SMILESC/C=C/[C@H](CC(=O)CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O4Si/c1-8-10-14(20-21(6,7)16(3,4)5)11-13(17)12-15(18)19-9-2/h8,10,14H,9,11-12H2,1-7H3/b10-8+/t14-/m1/s1
InChIKeyYQMGTZKDJOALRQ-QSYFUGGGSA-N
MW314.50 g/mol
LogP3.87
Rot. Bonds8

About ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate

ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate (PubChem CID 177256876) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate
PubChem CID177256876
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Nameethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate
SMILESC/C=C/[C@H](CC(=O)CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O4Si/c1-8-10-14(20-21(6,7)16(3,4)5)11-13(17)12-15(18)19-9-2/h8,10,14H,9,11-12H2,1-7H3/b10-8+/t14-/m1/s1
InChIKeyYQMGTZKDJOALRQ-QSYFUGGGSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.87
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
CID 10754540
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
CID 12003279
methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxynon-6-en-8-ynoate
CID 13963468
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxynon-6-en-8-ynoate
CID 13963469
methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
CID 25199404
(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 57326434
methyl (3S,5R,6E)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxynona-6,8-dienoate
CID 72948036
methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate
CID 134901302
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 135010559
ethyl 3-oxo-4-[(2S,6R)-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-6-yl]butanoate
CID 135014823
methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate
CID 146162789
dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
CID 10914446

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate?
The IUPAC name of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate (CID 177256876) is ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate.
What is the SMILES notation for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate?
The canonical SMILES for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate is C/C=C/[C@H](CC(=O)CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate?
The InChIKey is YQMGTZKDJOALRQ-QSYFUGGGSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-8-10-14(20-21(6,7)16(3,4)5)11-13(17)12-15(18)19-9-2/h8,10,14H,9,11-12H2,1-7H3/b10-8+/t14-/m1/s1.
What are the key properties of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate?
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate has a molecular weight of 314.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enoate is sourced from PubChem (CID 177256876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).