methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate

C12H23BrO3Si — CID 101491917

IUPACmethyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate
SMILESC=CC[Si](C)(C)O[C@@H](CC)C(C)(Br)C(=O)OC
InChIInChI=1S/C12H23BrO3Si/c1-7-9-17(5,6)16-10(8-2)12(3,13)11(14)15-4/h7,10H,1,8-9H2,2-6H3/t10-,12?/m0/s1
InChIKeyUJFVOQAZGLLAOB-NUHJPDEHSA-N
MW323.30 g/mol
LogP3.50
Rot. Bonds7

About methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate

methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate (PubChem CID 101491917) has the molecular formula C12H23BrO3Si and a molecular weight of 323.30 g/mol. Its IUPAC name is methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate
PubChem CID101491917
Molecular FormulaC12H23BrO3Si
Molecular Weight323.30 g/mol
Exact Mass322.06
IUPAC Namemethyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate
SMILESC=CC[Si](C)(C)O[C@@H](CC)C(C)(Br)C(=O)OC
InChIInChI=1S/C12H23BrO3Si/c1-7-9-17(5,6)16-10(8-2)12(3,13)11(14)15-4/h7,10H,1,8-9H2,2-6H3/t10-,12?/m0/s1
InChIKeyUJFVOQAZGLLAOB-NUHJPDEHSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
CID 102110965
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
[[dimethyl(prop-2-enyl)silyl]oxy-silylmethoxy]-dimethyl-prop-2-enylsilane
CID 173191549
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
CID 138566994
methyl 2,2-dimethyl-3-triethylsilyloxypent-4-enoate
CID 11558120
[(2E,5E)-3,5-dimethylhepta-2,5-dien-4-yl]oxy-dimethyl-prop-2-enylsilane
CID 11543224
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
1-hydroxypropyl 2-methyl-2-prop-2-enylpent-4-enoate
CID 174488664
dimethyl-pentadecan-2-yloxy-prop-2-enylsilane
CID 554910

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate?
The IUPAC name of methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate (CID 101491917) is methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate.
What is the SMILES notation for methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate?
The canonical SMILES for methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate is C=CC[Si](C)(C)O[C@@H](CC)C(C)(Br)C(=O)OC.
What is the InChIKey of methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate?
The InChIKey is UJFVOQAZGLLAOB-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H23BrO3Si/c1-7-9-17(5,6)16-10(8-2)12(3,13)11(14)15-4/h7,10H,1,8-9H2,2-6H3/t10-,12?/m0/s1.
What are the key properties of methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate?
methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate has a molecular weight of 323.30 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate is sourced from PubChem (CID 101491917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).