methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate

C13H23BrO3Si — CID 10925703

IUPACmethyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate
SMILESCOC(=O)/C=C(/C=C/CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H23BrO3Si/c1-13(2,3)18(5,6)17-11(8-7-9-14)10-12(15)16-4/h7-8,10H,9H2,1-6H3/b8-7+,11-10-
InChIKeyIMUCSKNMNSBMBM-LFOHPMNASA-N
MW335.31 g/mol
LogP4.02
Rot. Bonds5

About methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate

methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate (PubChem CID 10925703) has the molecular formula C13H23BrO3Si and a molecular weight of 335.31 g/mol. Its IUPAC name is methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate
PubChem CID10925703
Molecular FormulaC13H23BrO3Si
Molecular Weight335.31 g/mol
Exact Mass334.06
IUPAC Namemethyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate
SMILESCOC(=O)/C=C(/C=C/CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H23BrO3Si/c1-13(2,3)18(5,6)17-11(8-7-9-14)10-12(15)16-4/h7-8,10H,9H2,1-6H3/b8-7+,11-10-
InChIKeyIMUCSKNMNSBMBM-LFOHPMNASA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-O-[tert-butyl(dimethyl)silyl] 1-O-methyl butanedioate
CID 87697847
bis[tert-butyl(dimethyl)silyl] (E)-2-methylbut-2-enedioate
CID 91741643
2-[[4-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-enyl]amino]acetic acid
CID 131715956
[tert-butyl(dimethyl)silyl] (E)-4,4-dimethyl-5-methylsulfanylpent-2-enoate
CID 11087474
methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate
CID 56850990
2-[tert-butyl(dimethyl)silyl]oxypent-2-enal
CID 150347977
methyl (Z)-3-trimethylsilylbut-2-enoate
CID 175176259
[tert-butyl(dimethyl)silyl] (2E,4E)-hexa-2,4-dienoate
CID 5374163
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
bis[tert-butyl(dimethyl)silyl] 2-[[tert-butyl(dimethyl)silyl]amino]-2-methylbutanedioate
CID 91753821
dimethyl (2E,6Z)-2-[tert-butyl(dimethyl)silyl]oxy-7-methoxyocta-2,6-dienedioate
CID 11993936

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate (CID 10925703) is methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate is COC(=O)/C=C(/C=C/CBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate?
The InChIKey is IMUCSKNMNSBMBM-LFOHPMNASA-N. The full InChI is InChI=1S/C13H23BrO3Si/c1-13(2,3)18(5,6)17-11(8-7-9-14)10-12(15)16-4/h7-8,10H,9H2,1-6H3/b8-7+,11-10-.
What are the key properties of methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate?
methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate has a molecular weight of 335.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate is sourced from PubChem (CID 10925703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).