ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate

C18H36O3Si — CID 131744080

IUPACethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate
SMILESCCOC(=O)CC/C(C)=C/CC(CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-9-16(21-22(7,8)18(4,5)6)13-11-15(3)12-14-17(19)20-10-2/h11,16H,9-10,12-14H2,1-8H3/b15-11+
InChIKeyGRCJHNLGCJVNGF-RVDMUPIBSA-N
MW328.57 g/mol
LogP5.47
Rot. Bonds9

About ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate

ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate (PubChem CID 131744080) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate
PubChem CID131744080
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate
SMILESCCOC(=O)CC/C(C)=C/CC(CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-9-16(21-22(7,8)18(4,5)6)13-11-15(3)12-14-17(19)20-10-2/h11,16H,9-10,12-14H2,1-8H3/b15-11+
InChIKeyGRCJHNLGCJVNGF-RVDMUPIBSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.47
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'}

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Related Compounds

ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
methyl (E,3S)-4-methyl-3-trimethylsilylhex-4-enoate
CID 9990830
(E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid
CID 11045712
(4Z)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxocin-8-one
CID 11623556
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-propylhex-3-enoate
CID 15921986
methyl (Z)-3-ethyl-2-trimethylsilyloct-3-enoate
CID 71578825
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-8-methylnon-7-en-2-ynoate
CID 101012127
[(E)-9-[tert-butyl(dimethyl)silyl]oxy-7-methylidenenon-5-enyl] acetate
CID 102216395
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 125295114
Methyl (e)-8-[t-butyl(dimethyl)silyloxy]oct-5-enoate
CID 132281217
ethyl (4E,6Z,10S)-10-[tert-butyl(dimethyl)silyl]oxyundeca-4,6-dienoate
CID 134980795

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate?
The IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate (CID 131744080) is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate.
What is the SMILES notation for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate?
The canonical SMILES for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate is CCOC(=O)CC/C(C)=C/CC(CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate?
The InChIKey is GRCJHNLGCJVNGF-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-9-16(21-22(7,8)18(4,5)6)13-11-15(3)12-14-17(19)20-10-2/h11,16H,9-10,12-14H2,1-8H3/b15-11+.
What are the key properties of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate?
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate has a molecular weight of 328.57 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoate is sourced from PubChem (CID 131744080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).