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

C28H46O3Si — CID 15661772

IUPAC[(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
SMILESCCCCCCCCC(/C=C/C=C/c1cccc(CO[Si](C)(C)C(C)(C)C)c1)OC(C)=O
InChIInChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-20-27(31-24(2)29)21-15-14-17-25-18-16-19-26(22-25)23-30-32(6,7)28(3,4)5/h14-19,21-22,27H,8-13,20,23H2,1-7H3/b17-14+,21-15+
InChIKeyRDODNBYNEGQJLC-LBNBPBRMSA-N
MW458.76 g/mol
LogP8.46
Rot. Bonds14

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

[(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate (PubChem CID 15661772) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is [(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
PubChem CID15661772
Molecular FormulaC28H46O3Si
Molecular Weight458.76 g/mol
Exact Mass458.32
IUPAC Name[(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
SMILESCCCCCCCCC(/C=C/C=C/c1cccc(CO[Si](C)(C)C(C)(C)C)c1)OC(C)=O
InChIInChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-20-27(31-24(2)29)21-15-14-17-25-18-16-19-26(22-25)23-30-32(6,7)28(3,4)5/h14-19,21-22,27H,8-13,20,23H2,1-7H3/b17-14+,21-15+
InChIKeyRDODNBYNEGQJLC-LBNBPBRMSA-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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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate?
The IUPAC name of [(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate (CID 15661772) is [(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate.
What is the SMILES notation for [(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate?
The canonical SMILES for [(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate is CCCCCCCCC(/C=C/C=C/c1cccc(CO[Si](C)(C)C(C)(C)C)c1)OC(C)=O.
What is the InChIKey of [(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate?
The InChIKey is RDODNBYNEGQJLC-LBNBPBRMSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-20-27(31-24(2)29)21-15-14-17-25-18-16-19-26(22-25)23-30-32(6,7)28(3,4)5/h14-19,21-22,27H,8-13,20,23H2,1-7H3/b17-14+,21-15+.
What are the key properties of [(1E,3E)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate?
[(1E,3E)-1-[3-[[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-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate is sourced from PubChem (CID 15661772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).