methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate

C19H38O3Si — CID 71540880

IUPACmethyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate
SMILESCCC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OC
InChIInChI=1S/C19H38O3Si/c1-11-12-14(2)17(22-23(9,10)19(5,6)7)15(3)13-16(4)18(20)21-8/h13-15,17H,11-12H2,1-10H3/b16-13+/t14-,15-,17+/m1/s1
InChIKeyNGXCMEMQADTBNM-XHVRNXTLSA-N
MW342.60 g/mol
LogP5.57
Rot. Bonds8

About methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate

methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate (PubChem CID 71540880) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate
PubChem CID71540880
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Namemethyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate
SMILESCCC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OC
InChIInChI=1S/C19H38O3Si/c1-11-12-14(2)17(22-23(9,10)19(5,6)7)15(3)13-16(4)18(20)21-8/h13-15,17H,11-12H2,1-10H3/b16-13+/t14-,15-,17+/m1/s1
InChIKeyNGXCMEMQADTBNM-XHVRNXTLSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 55.57
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,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate?
The IUPAC name of methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate (CID 71540880) is methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate.
What is the SMILES notation for methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate?
The canonical SMILES for methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate is CCC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate?
The InChIKey is NGXCMEMQADTBNM-XHVRNXTLSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-11-12-14(2)17(22-23(9,10)19(5,6)7)15(3)13-16(4)18(20)21-8/h13-15,17H,11-12H2,1-10H3/b16-13+/t14-,15-,17+/m1/s1.
What are the key properties of methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate?
methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate has a molecular weight of 342.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-enoate is sourced from PubChem (CID 71540880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).