tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate

C22H40O3Si — CID 10948920

IUPACtert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate
SMILESC/C=C(\C=C(C)\C=C\CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-11-19(20(23)25-21(3,4)5)17-18(2)15-13-12-14-16-24-26(9,10)22(6,7)8/h11,13,15,17H,12,14,16H2,1-10H3/b15-13+,18-17+,19-11+
InChIKeyOXYHIJMVVYIFSN-CRWDFDFFSA-N
MW380.65 g/mol
LogP6.58
Rot. Bonds8

About tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate

tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate (PubChem CID 10948920) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate
PubChem CID10948920
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nametert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate
SMILESC/C=C(\C=C(C)\C=C\CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-11-19(20(23)25-21(3,4)5)17-18(2)15-13-12-14-16-24-26(9,10)22(6,7)8/h11,13,15,17H,12,14,16H2,1-10H3/b15-13+,18-17+,19-11+
InChIKeyOXYHIJMVVYIFSN-CRWDFDFFSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.58
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate?
The IUPAC name of tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate (CID 10948920) is tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate.
What is the SMILES notation for tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate?
The canonical SMILES for tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate is C/C=C(\C=C(C)\C=C\CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate?
The InChIKey is OXYHIJMVVYIFSN-CRWDFDFFSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-11-19(20(23)25-21(3,4)5)17-18(2)15-13-12-14-16-24-26(9,10)22(6,7)8/h11,13,15,17H,12,14,16H2,1-10H3/b15-13+,18-17+,19-11+.
What are the key properties of tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate?
tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate has a molecular weight of 380.65 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate is sourced from PubChem (CID 10948920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).