ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate

C17H34O3Si — CID 101211264

IUPACethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C17H34O3Si/c1-10-19-15(18)12-11-14(4)16(13(2)3)20-21(8,9)17(5,6)7/h11-14,16H,10H2,1-9H3/b12-11+/t14-,16-/m1/s1
InChIKeyJFALDOWOMZREDS-ODRPYRSTSA-N
MW314.54 g/mol
LogP4.79
Rot. Bonds7

About ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate

ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate (PubChem CID 101211264) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
PubChem CID101211264
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Nameethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C17H34O3Si/c1-10-19-15(18)12-11-14(4)16(13(2)3)20-21(8,9)17(5,6)7/h11-14,16H,10H2,1-9H3/b12-11+/t14-,16-/m1/s1
InChIKeyJFALDOWOMZREDS-ODRPYRSTSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 10901315
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3-dihydropyran-6-one
CID 10955748
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate (CID 101211264) is ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The InChIKey is JFALDOWOMZREDS-ODRPYRSTSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-10-19-15(18)12-11-14(4)16(13(2)3)20-21(8,9)17(5,6)7/h11-14,16H,10H2,1-9H3/b12-11+/t14-,16-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate has a molecular weight of 314.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate is sourced from PubChem (CID 101211264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).