[(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate

C28H46O3Si — CID 15925212

IUPAC[(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
SMILESCCCCCCCCC(/C=C/C=C/c1ccccc1CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-21-27(31-24(2)29)22-17-16-19-25-18-14-15-20-26(25)23-30-32(6,7)28(3,4)5/h14-20,22,27H,8-13,21,23H2,1-7H3/b19-16+,22-17+
InChIKeyNKQGUFBIOXASQJ-PNLNHYMSSA-N
MW458.76 g/mol
LogP8.46
Rot. Bonds14

About [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate

[(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate (PubChem CID 15925212) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
PubChem CID15925212
Molecular FormulaC28H46O3Si
Molecular Weight458.76 g/mol
Exact Mass458.32
IUPAC Name[(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
SMILESCCCCCCCCC(/C=C/C=C/c1ccccc1CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-21-27(31-24(2)29)22-17-16-19-25-18-14-15-20-26(25)23-30-32(6,7)28(3,4)5/h14-20,22,27H,8-13,21,23H2,1-7H3/b19-16+,22-17+
InChIKeyNKQGUFBIOXASQJ-PNLNHYMSSA-N
XLogP8.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
CID 15661772
1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate
CID 54382124
5-[2-[(1E,3E)-5-acetyloxyundeca-1,3-dienyl]phenyl]pentanoic acid
CID 15067617
tert-butyl-[[2-[(E)-hept-1-enyl]phenyl]methoxy]-dimethylsilane
CID 22559339
CID 173328565
CID 173328565
(1E,3E)-1-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]phenyl]trideca-1,3-dien-5-ol
CID 19773790
[(E)-dec-2-en-4-yl] acetate
CID 13351016
dodeca-1,3-dien-5-yl acetate
CID 90996679
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate
CID 11513609
5-hydroxy-5-[2-(5-methoxytrideca-1,3-dienyl)phenyl]pentanoic acid
CID 54379089
2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
CID 19799760

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate?
The IUPAC name of [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate (CID 15925212) is [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate.
What is the SMILES notation for [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate?
The canonical SMILES for [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate is CCCCCCCCC(/C=C/C=C/c1ccccc1CO[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate?
The InChIKey is NKQGUFBIOXASQJ-PNLNHYMSSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-21-27(31-24(2)29)22-17-16-19-25-18-14-15-20-26(25)23-30-32(6,7)28(3,4)5/h14-20,22,27H,8-13,21,23H2,1-7H3/b19-16+,22-17+.
What are the key properties of [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate?
[(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate has a molecular weight of 458.76 g/mol, XLogP of 8.46, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate is sourced from PubChem (CID 15925212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).