methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate

C16H32O3Si — CID 134943934

IUPACmethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-15(2,3)13(11-10-12-14(17)18-7)19-20(8,9)16(4,5)6/h10,12-13H,11H2,1-9H3/b12-10+/t13-/m1/s1
InChIKeyYKUVIJICIIEFEK-RSKUSDAESA-N
MW300.51 g/mol
LogP4.54
Rot. Bonds5

About methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate

methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate (PubChem CID 134943934) has the molecular formula C16H32O3Si and a molecular weight of 300.51 g/mol. Its IUPAC name is methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate
PubChem CID134943934
Molecular FormulaC16H32O3Si
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Namemethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-15(2,3)13(11-10-12-14(17)18-7)19-20(8,9)16(4,5)6/h10,12-13H,11H2,1-9H3/b12-10+/t13-/m1/s1
InChIKeyYKUVIJICIIEFEK-RSKUSDAESA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate?
The IUPAC name of methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate (CID 134943934) is methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate.
What is the SMILES notation for methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate?
The canonical SMILES for methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate is COC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate?
The InChIKey is YKUVIJICIIEFEK-RSKUSDAESA-N. The full InChI is InChI=1S/C16H32O3Si/c1-15(2,3)13(11-10-12-14(17)18-7)19-20(8,9)16(4,5)6/h10,12-13H,11H2,1-9H3/b12-10+/t13-/m1/s1.
What are the key properties of methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate?
methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate has a molecular weight of 300.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhept-2-enoate is sourced from PubChem (CID 134943934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).