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

C16H32O3Si — CID 11483446

IUPACethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate
SMILESCCOC(=O)C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C16H32O3Si/c1-9-18-15(17)12-10-11-14(13(2)3)19-20(7,8)16(4,5)6/h10-11,13-14H,9,12H2,1-8H3/b11-10+/t14-/m1/s1
InChIKeyNUCKGSYVXVQKQJ-PLSXKVAHSA-N
MW300.52 g/mol
LogP4.54
Rot. Bonds7

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

ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate (PubChem CID 11483446) has the molecular formula C16H32O3Si and a molecular weight of 300.52 g/mol. Its IUPAC name is ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate
PubChem CID11483446
Molecular FormulaC16H32O3Si
Molecular Weight300.52 g/mol
Exact Mass300.21
IUPAC Nameethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate
SMILESCCOC(=O)C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C16H32O3Si/c1-9-18-15(17)12-10-11-14(13(2)3)19-20(7,8)16(4,5)6/h10-11,13-14H,9,12H2,1-8H3/b11-10+/t14-/m1/s1
InChIKeyNUCKGSYVXVQKQJ-PLSXKVAHSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.54
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'}

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Related Compounds

[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
ethyl (Z,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyldec-5-enoate
CID 154722300
[(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 59466696
[(3Z,5S,6E,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 88956753
[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 90993947
[(5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 91130940
[(3Z,5S,6E,8R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 173472215
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 13701602
methyl (E,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 13701603
methyl (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 13701604

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate?
The IUPAC name of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate (CID 11483446) is ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate.
What is the SMILES notation for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate?
The canonical SMILES for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate is CCOC(=O)C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate?
The InChIKey is NUCKGSYVXVQKQJ-PLSXKVAHSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-9-18-15(17)12-10-11-14(13(2)3)19-20(7,8)16(4,5)6/h10-11,13-14H,9,12H2,1-8H3/b11-10+/t14-/m1/s1.
What are the key properties of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate?
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate has a molecular weight of 300.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate is sourced from PubChem (CID 11483446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).