tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate

C17H32O3Si — CID 135032781

IUPACtert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
SMILESC=CC[C@H](/C=C/C(=O)OC(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C17H32O3Si/c1-8-12-15(20-21(9-2,10-3)11-4)13-14-16(18)19-17(5,6)7/h8,13-15H,1,9-12H2,2-7H3/b14-13+/t15-/m1/s1
InChIKeyTWUCOEHSJYXBHK-SZGUKTLCSA-N
MW312.53 g/mol
LogP4.85
Rot. Bonds9

About tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate

tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate (PubChem CID 135032781) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
PubChem CID135032781
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Nametert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
SMILESC=CC[C@H](/C=C/C(=O)OC(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C17H32O3Si/c1-8-12-15(20-21(9-2,10-3)11-4)13-14-16(18)19-17(5,6)7/h8,13-15H,1,9-12H2,2-7H3/b14-13+/t15-/m1/s1
InChIKeyTWUCOEHSJYXBHK-SZGUKTLCSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.85
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

tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate
CID 122373670
ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
tert-butyl (2E)-hepta-2,6-dienoate
CID 10986921
tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
CID 102465329
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
CID 11808995
prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate
CID 125476687
tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate
CID 142235512
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
tert-butyl prop-2-enoate
CID 158231977
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
CID 87606931
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate?
The IUPAC name of tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate (CID 135032781) is tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate.
What is the SMILES notation for tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate?
The canonical SMILES for tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate is C=CC[C@H](/C=C/C(=O)OC(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate?
The InChIKey is TWUCOEHSJYXBHK-SZGUKTLCSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-8-12-15(20-21(9-2,10-3)11-4)13-14-16(18)19-17(5,6)7/h8,13-15H,1,9-12H2,2-7H3/b14-13+/t15-/m1/s1.
What are the key properties of tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate?
tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate has a molecular weight of 312.53 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate is sourced from PubChem (CID 135032781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).