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

C13H24O4Si — CID 46189512

IUPACmethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(5,6)17-11(10-14)8-7-9-12(15)16-4/h7,9-11H,8H2,1-6H3/b9-7+/t11-/m0/s1
InChIKeyFTPMCXGLTGSPBG-DJYGCBNOSA-N
MW272.42 g/mol
LogP2.69
Rot. Bonds6

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

methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate (PubChem CID 46189512) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate
PubChem CID46189512
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(5,6)17-11(10-14)8-7-9-12(15)16-4/h7,9-11H,8H2,1-6H3/b9-7+/t11-/m0/s1
InChIKeyFTPMCXGLTGSPBG-DJYGCBNOSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.69
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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Related Compounds

ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11097260
dimethyl (2E,7E)-5-triethylsilyloxynona-2,7-dienedioate
CID 11522999
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 14260361
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxopent-2-enoate
CID 15224155
methyl (2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienoate
CID 42599690
ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate
CID 101375474
2-Hexenoic acid, 4-methyl-5-(t-butyldimethylsilyloxy)-, methyl ester
CID 5366489
Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester
CID 5366636
2-Hexenoic acid, 5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, methyl ester, (E)-(+/-)-
CID 5368148
2-Hexenoic acid, 5-[5-(t-butyldimethylsilyloxy)-2-hexenoyloxy]-, methyl ester
CID 5373595

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate?
The IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate (CID 46189512) is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate.
What is the SMILES notation for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate?
The canonical SMILES for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate is COC(=O)/C=C/C[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate?
The InChIKey is FTPMCXGLTGSPBG-DJYGCBNOSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-13(2,3)18(5,6)17-11(10-14)8-7-9-12(15)16-4/h7,9-11H,8H2,1-6H3/b9-7+/t11-/m0/s1.
What are the key properties of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate?
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate has a molecular weight of 272.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate is sourced from PubChem (CID 46189512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).