ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate

C17H34O3Si — CID 11197810

IUPACethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-9-19-16(18)11-10-14(2)12-15(3)13-20-21(7,8)17(4,5)6/h10-11,14-15H,9,12-13H2,1-8H3/b11-10+/t14-,15-/m1/s1
InChIKeyRIKBXZYQZCXREU-UWLACMPISA-N
MW314.54 g/mol
LogP4.79
Rot. Bonds8

About ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate

ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate (PubChem CID 11197810) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
PubChem CID11197810
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Nameethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-9-19-16(18)11-10-14(2)12-15(3)13-20-21(7,8)17(4,5)6/h10-11,14-15H,9,12-13H2,1-8H3/b11-10+/t14-,15-/m1/s1
InChIKeyRIKBXZYQZCXREU-UWLACMPISA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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

(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
Methyl (2E)-7-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-heptenoate
CID 11208037
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
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
Fumaric acid, dec-4-enyl isohexyl ester
CID 91694507
Fumaric acid, cis-non-3-enyl isohexyl ester
CID 91697969
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The IUPAC name of ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate (CID 11197810) is ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The canonical SMILES for ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate is CCOC(=O)/C=C/[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The InChIKey is RIKBXZYQZCXREU-UWLACMPISA-N. The full InChI is InChI=1S/C17H34O3Si/c1-9-19-16(18)11-10-14(2)12-15(3)13-20-21(7,8)17(4,5)6/h10-11,14-15H,9,12-13H2,1-8H3/b11-10+/t14-,15-/m1/s1.
What are the key properties of ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate has a molecular weight of 314.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate is sourced from PubChem (CID 11197810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).