ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate

C14H26O4Si — CID 10935055

IUPACethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-7-17-13(16)11-12(9-8-10-15)18-19(5,6)14(2,3)4/h8-10,12H,7,11H2,1-6H3/b9-8+/t12-/m1/s1
InChIKeyITVIQHZTHFMIMH-IDVQTMNDSA-N
MW286.44 g/mol
LogP3.09
Rot. Bonds7

About ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate

ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate (PubChem CID 10935055) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate
PubChem CID10935055
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Nameethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-7-17-13(16)11-12(9-8-10-15)18-19(5,6)14(2,3)4/h8-10,12H,7,11H2,1-6H3/b9-8+/t12-/m1/s1
InChIKeyITVIQHZTHFMIMH-IDVQTMNDSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate?
The IUPAC name of ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate (CID 10935055) is ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate.
What is the SMILES notation for ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate?
The canonical SMILES for ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate is CCOC(=O)C[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate?
The InChIKey is ITVIQHZTHFMIMH-IDVQTMNDSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-7-17-13(16)11-12(9-8-10-15)18-19(5,6)14(2,3)4/h8-10,12H,7,11H2,1-6H3/b9-8+/t12-/m1/s1.
What are the key properties of ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate?
ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate has a molecular weight of 286.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-enoate is sourced from PubChem (CID 10935055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).