ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate

C20H38O3Si — CID 10959184

IUPACethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate
SMILESC=CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)C(=O)OCC
InChIInChI=1S/C20H38O3Si/c1-11-13-15(3)18(23-24(9,10)20(6,7)8)16(4)14-17(5)19(21)22-12-2/h11,14-16,18H,1,12-13H2,2-10H3/b17-14-/t15-,16-,18+/m1/s1
InChIKeyYQCPPJIXDYSNCG-CYYPQGIKSA-N
MW354.61 g/mol
LogP5.73
Rot. Bonds9

About ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate

ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate (PubChem CID 10959184) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate
PubChem CID10959184
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Nameethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate
SMILESC=CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)C(=O)OCC
InChIInChI=1S/C20H38O3Si/c1-11-13-15(3)18(23-24(9,10)20(6,7)8)16(4)14-17(5)19(21)22-12-2/h11,14-16,18H,1,12-13H2,2-10H3/b17-14-/t15-,16-,18+/m1/s1
InChIKeyYQCPPJIXDYSNCG-CYYPQGIKSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.73
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 (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate?
The IUPAC name of ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate (CID 10959184) is ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate.
What is the SMILES notation for ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate?
The canonical SMILES for ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate is C=CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)C(=O)OCC.
What is the InChIKey of ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate?
The InChIKey is YQCPPJIXDYSNCG-CYYPQGIKSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-11-13-15(3)18(23-24(9,10)20(6,7)8)16(4)14-17(5)19(21)22-12-2/h11,14-16,18H,1,12-13H2,2-10H3/b17-14-/t15-,16-,18+/m1/s1.
What are the key properties of ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate?
ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate has a molecular weight of 354.61 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-2,8-dienoate is sourced from PubChem (CID 10959184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).