ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate

C17H30O5Si — CID 10871614

IUPACethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC/C=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O5Si/c1-7-21-16(20)15(19)13-14(18)11-9-8-10-12-22-23(5,6)17(2,3)4/h8,10,13,19H,7,9,11-12H2,1-6H3/b10-8-,15-13-
InChIKeyKPRGXCUXBPYWCX-RYCDELOBSA-N
MW342.51 g/mol
LogP3.92
Rot. Bonds9

About ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate

ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate (PubChem CID 10871614) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate
PubChem CID10871614
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Nameethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC/C=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O5Si/c1-7-21-16(20)15(19)13-14(18)11-9-8-10-12-22-23(5,6)17(2,3)4/h8,10,13,19H,7,9,11-12H2,1-6H3/b10-8-,15-13-
InChIKeyKPRGXCUXBPYWCX-RYCDELOBSA-N
XLogP3.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate?
The IUPAC name of ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate (CID 10871614) is ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate.
What is the SMILES notation for ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate?
The canonical SMILES for ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate is CCOC(=O)/C(O)=C/C(=O)CC/C=C\CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate?
The InChIKey is KPRGXCUXBPYWCX-RYCDELOBSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-7-21-16(20)15(19)13-14(18)11-9-8-10-12-22-23(5,6)17(2,3)4/h8,10,13,19H,7,9,11-12H2,1-6H3/b10-8-,15-13-.
What are the key properties of ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate?
ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate has a molecular weight of 342.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxonona-2,7-dienoate is sourced from PubChem (CID 10871614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).