ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate

C24H42O3Si — CID 162405194

IUPACethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate
SMILESC/C=C\C=C\C(C)(C)C[C@@](C)(C#CCC(=O)OCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H42O3Si/c1-11-13-14-17-23(6,7)19-24(8,18-15-16-21(25)26-12-2)20-27-28(9,10)22(3,4)5/h11,13-14,17H,12,16,19-20H2,1-10H3/b13-11-,17-14+/t24-/m1/s1
InChIKeyIXZPMLDFERSJPC-TVAPSCEOSA-N
MW406.68 g/mol
LogP6.52
Rot. Bonds9

About ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate

ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate (PubChem CID 162405194) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate.

Molecular Properties

Compound Nameethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate
PubChem CID162405194
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Nameethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate
SMILESC/C=C\C=C\C(C)(C)C[C@@](C)(C#CCC(=O)OCC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H42O3Si/c1-11-13-14-17-23(6,7)19-24(8,18-15-16-21(25)26-12-2)20-27-28(9,10)22(3,4)5/h11,13-14,17H,12,16,19-20H2,1-10H3/b13-11-,17-14+/t24-/m1/s1
InChIKeyIXZPMLDFERSJPC-TVAPSCEOSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate?
The IUPAC name of ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate (CID 162405194) is ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate.
What is the SMILES notation for ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate?
The canonical SMILES for ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate is C/C=C\C=C\C(C)(C)C[C@@](C)(C#CCC(=O)OCC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate?
The InChIKey is IXZPMLDFERSJPC-TVAPSCEOSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-11-13-14-17-23(6,7)19-24(8,18-15-16-21(25)26-12-2)20-27-28(9,10)22(3,4)5/h11,13-14,17H,12,16,19-20H2,1-10H3/b13-11-,17-14+/t24-/m1/s1.
What are the key properties of ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate?
ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate has a molecular weight of 406.68 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate is sourced from PubChem (CID 162405194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).