methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate

C16H30O3Si — CID 11208757

IUPACmethyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate
SMILESC/C=C/[C@H](C(=O)OC)[C@@H](/C=C/C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-9-11-13(15(17)18-6)14(12-10-2)19-20(7,8)16(3,4)5/h9-14H,1-8H3/b11-9+,12-10+/t13-,14+/m0/s1
InChIKeyQUABSZOASOVAEA-HOOKYRBSSA-N
MW298.50 g/mol
LogP4.32
Rot. Bonds6

About methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate

methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate (PubChem CID 11208757) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate
PubChem CID11208757
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Namemethyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate
SMILESC/C=C/[C@H](C(=O)OC)[C@@H](/C=C/C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-9-11-13(15(17)18-6)14(12-10-2)19-20(7,8)16(3,4)5/h9-14H,1-8H3/b11-9+,12-10+/t13-,14+/m0/s1
InChIKeyQUABSZOASOVAEA-HOOKYRBSSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate?
The IUPAC name of methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate (CID 11208757) is methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate is C/C=C/[C@H](C(=O)OC)[C@@H](/C=C/C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate?
The InChIKey is QUABSZOASOVAEA-HOOKYRBSSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-9-11-13(15(17)18-6)14(12-10-2)19-20(7,8)16(3,4)5/h9-14H,1-8H3/b11-9+,12-10+/t13-,14+/m0/s1.
What are the key properties of methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate?
methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate has a molecular weight of 298.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-prop-1-enyl]hex-4-enoate is sourced from PubChem (CID 11208757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).