ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate

C16H30O3Si — CID 42624978

IUPACethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate
SMILESC=C[C@H](C)[C@@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-9-13(3)14(11-12-15(17)18-10-2)19-20(7,8)16(4,5)6/h9,11-14H,1,10H2,2-8H3/b12-11+/t13-,14+/m0/s1
InChIKeyMQPYFPUEEBVTQR-CYUAOAIUSA-N
MW298.50 g/mol
LogP4.32
Rot. Bonds7

About ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate

ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate (PubChem CID 42624978) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate
PubChem CID42624978
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Nameethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate
SMILESC=C[C@H](C)[C@@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-9-13(3)14(11-12-15(17)18-10-2)19-20(7,8)16(4,5)6/h9,11-14H,1,10H2,2-8H3/b12-11+/t13-,14+/m0/s1
InChIKeyMQPYFPUEEBVTQR-CYUAOAIUSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.32
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_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate
CID 11681414
ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838010
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838011
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
[(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
(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
2(5H)-Furanone, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, (S)-
CID 11042497
(E)-5-(tert-butyl-dimethyl-silanyloxy)-pent-2-enoic acid methyl ester
CID 11630130
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate?
The IUPAC name of ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate (CID 42624978) is ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate?
The canonical SMILES for ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate is C=C[C@H](C)[C@@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate?
The InChIKey is MQPYFPUEEBVTQR-CYUAOAIUSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-9-13(3)14(11-12-15(17)18-10-2)19-20(7,8)16(4,5)6/h9,11-14H,1,10H2,2-8H3/b12-11+/t13-,14+/m0/s1.
What are the key properties of ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate?
ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate has a molecular weight of 298.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate is sourced from PubChem (CID 42624978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).