ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate

C14H27IO3Si — CID 53344074

IUPACethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CCI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27IO3Si/c1-7-17-13(16)9-8-12(10-11-15)18-19(5,6)14(2,3)4/h8-9,12H,7,10-11H2,1-6H3/b9-8+/t12-/m0/s1
InChIKeyYXLIHUWNJLRLEH-BCPZQOPPSA-N
MW398.36 g/mol
LogP4.32
Rot. Bonds7

About ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate

ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate (PubChem CID 53344074) has the molecular formula C14H27IO3Si and a molecular weight of 398.36 g/mol. Its IUPAC name is ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate
PubChem CID53344074
Molecular FormulaC14H27IO3Si
Molecular Weight398.36 g/mol
Exact Mass398.08
IUPAC Nameethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CCI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27IO3Si/c1-7-17-13(16)9-8-12(10-11-15)18-19(5,6)14(2,3)4/h8-9,12H,7,10-11H2,1-6H3/b9-8+/t12-/m0/s1
InChIKeyYXLIHUWNJLRLEH-BCPZQOPPSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate (CID 53344074) is ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate is CCOC(=O)/C=C/[C@@H](CCI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate?
The InChIKey is YXLIHUWNJLRLEH-BCPZQOPPSA-N. The full InChI is InChI=1S/C14H27IO3Si/c1-7-17-13(16)9-8-12(10-11-15)18-19(5,6)14(2,3)4/h8-9,12H,7,10-11H2,1-6H3/b9-8+/t12-/m0/s1.
What are the key properties of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate?
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate has a molecular weight of 398.36 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-2-enoate is sourced from PubChem (CID 53344074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).