[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate

C16H28O3Si — CID 101266458

IUPAC[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate
SMILESC=CC(=O)OCC(/C=C/C=C/C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-8-10-11-12-14(13-18-15(17)9-2)19-20(6,7)16(3,4)5/h8-12,14H,2,13H2,1,3-7H3/b10-8+,12-11+
InChIKeyPWBBZOFRUFYANB-REVVXPLQSA-N
MW296.48 g/mol
LogP4.24
Rot. Bonds7

About [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate

[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate (PubChem CID 101266458) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate.

Molecular Properties

Compound Name[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate
PubChem CID101266458
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate
SMILESC=CC(=O)OCC(/C=C/C=C/C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-8-10-11-12-14(13-18-15(17)9-2)19-20(6,7)16(3,4)5/h8-12,14H,2,13H2,1,3-7H3/b10-8+,12-11+
InChIKeyPWBBZOFRUFYANB-REVVXPLQSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.24
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2H-furan-5-one
CID 10538149
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
Fur020
CID 9992141
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
2(5H)-Furanone, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, (S)-
CID 11042497
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2H-furan-5-one
CID 15403702
5-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorofuran-2-one
CID 67491964

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate?
The IUPAC name of [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate (CID 101266458) is [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate.
What is the SMILES notation for [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate?
The canonical SMILES for [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate is C=CC(=O)OCC(/C=C/C=C/C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate?
The InChIKey is PWBBZOFRUFYANB-REVVXPLQSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-8-10-11-12-14(13-18-15(17)9-2)19-20(6,7)16(3,4)5/h8-12,14H,2,13H2,1,3-7H3/b10-8+,12-11+.
What are the key properties of [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate?
[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate has a molecular weight of 296.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate is sourced from PubChem (CID 101266458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).