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

C20H38O3Si — CID 73118126

IUPACtert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
SMILESCC(C=CC(=O)OC(C)(C)C)=CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-17(14-15-18(21)23-19(2,3)4)13-11-10-12-16-22-24(8,9)20(5,6)7/h13-15H,10-12,16H2,1-9H3
InChIKeyBGKQNGZNQNXTGU-UHFFFAOYSA-N
MW354.61 g/mol
LogP6.02
Rot. Bonds8

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

tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate (PubChem CID 73118126) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
PubChem CID73118126
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Nametert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
SMILESCC(C=CC(=O)OC(C)(C)C)=CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-17(14-15-18(21)23-19(2,3)4)13-11-10-12-16-22-24(8,9)20(5,6)7/h13-15H,10-12,16H2,1-9H3
InChIKeyBGKQNGZNQNXTGU-UHFFFAOYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 56.02
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 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate?
The IUPAC name of tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate (CID 73118126) is tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate.
What is the SMILES notation for tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate?
The canonical SMILES for tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate is CC(C=CC(=O)OC(C)(C)C)=CCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate?
The InChIKey is BGKQNGZNQNXTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-17(14-15-18(21)23-19(2,3)4)13-11-10-12-16-22-24(8,9)20(5,6)7/h13-15H,10-12,16H2,1-9H3.
What are the key properties of tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate?
tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate has a molecular weight of 354.61 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate is sourced from PubChem (CID 73118126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).