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

C28H52O3Si — CID 19779704

IUPAC[(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate
SMILESCCCCCCCCC(/C=C/C=C/C1(CO[Si](C)(C)C(C)(C)C)CCCCC1)OC(C)=O
InChIInChI=1S/C28H52O3Si/c1-8-9-10-11-12-14-19-26(31-25(2)29)20-15-18-23-28(21-16-13-17-22-28)24-30-32(6,7)27(3,4)5/h15,18,20,23,26H,8-14,16-17,19,21-22,24H2,1-7H3/b20-15+,23-18+
InChIKeySUHRDBOYXDOEAU-PTWLRVSLSA-N
MW464.81 g/mol
LogP8.75
Rot. Bonds14

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

[(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate (PubChem CID 19779704) has the molecular formula C28H52O3Si and a molecular weight of 464.81 g/mol. Its IUPAC name is [(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate
PubChem CID19779704
Molecular FormulaC28H52O3Si
Molecular Weight464.81 g/mol
Exact Mass464.37
IUPAC Name[(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate
SMILESCCCCCCCCC(/C=C/C=C/C1(CO[Si](C)(C)C(C)(C)C)CCCCC1)OC(C)=O
InChIInChI=1S/C28H52O3Si/c1-8-9-10-11-12-14-19-26(31-25(2)29)20-15-18-23-28(21-16-13-17-22-28)24-30-32(6,7)27(3,4)5/h15,18,20,23,26H,8-14,16-17,19,21-22,24H2,1-7H3/b20-15+,23-18+
InChIKeySUHRDBOYXDOEAU-PTWLRVSLSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.81
LogP ≤ 58.75
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-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate?
The IUPAC name of [(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate (CID 19779704) is [(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate.
What is the SMILES notation for [(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate?
The canonical SMILES for [(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate is CCCCCCCCC(/C=C/C=C/C1(CO[Si](C)(C)C(C)(C)C)CCCCC1)OC(C)=O.
What is the InChIKey of [(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate?
The InChIKey is SUHRDBOYXDOEAU-PTWLRVSLSA-N. The full InChI is InChI=1S/C28H52O3Si/c1-8-9-10-11-12-14-19-26(31-25(2)29)20-15-18-23-28(21-16-13-17-22-28)24-30-32(6,7)27(3,4)5/h15,18,20,23,26H,8-14,16-17,19,21-22,24H2,1-7H3/b20-15+,23-18+.
What are the key properties of [(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate?
[(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate has a molecular weight of 464.81 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate is sourced from PubChem (CID 19779704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).