ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate

C21H40O3Si — CID 140765672

IUPACethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC/C=C(\C)C(=O)OCC
InChIInChI=1S/C21H40O3Si/c1-11-16(3)19(24-25(9,10)21(6,7)8)17(4)14-13-15-18(5)20(22)23-12-2/h11,15,17,19H,12-14H2,1-10H3/b16-11+,18-15+/t17-,19+/m0/s1
InChIKeyOJJDQWOYDLCPIS-WEDKTBCYSA-N
MW368.63 g/mol
LogP6.27
Rot. Bonds9

About ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate

ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate (PubChem CID 140765672) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate
PubChem CID140765672
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Nameethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC/C=C(\C)C(=O)OCC
InChIInChI=1S/C21H40O3Si/c1-11-16(3)19(24-25(9,10)21(6,7)8)17(4)14-13-15-18(5)20(22)23-12-2/h11,15,17,19H,12-14H2,1-10H3/b16-11+,18-15+/t17-,19+/m0/s1
InChIKeyOJJDQWOYDLCPIS-WEDKTBCYSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate?
The IUPAC name of ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate (CID 140765672) is ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate.
What is the SMILES notation for ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate?
The canonical SMILES for ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate?
The InChIKey is OJJDQWOYDLCPIS-WEDKTBCYSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-11-16(3)19(24-25(9,10)21(6,7)8)17(4)14-13-15-18(5)20(22)23-12-2/h11,15,17,19H,12-14H2,1-10H3/b16-11+,18-15+/t17-,19+/m0/s1.
What are the key properties of ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate?
ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate has a molecular weight of 368.63 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate is sourced from PubChem (CID 140765672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).