trimethylsilyl (E)-3-phenylprop-2-eneperoxoate

C12H16O3Si — CID 22561457

IUPACtrimethylsilyl (E)-3-phenylprop-2-eneperoxoate
SMILESC[Si](C)(C)OOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H16O3Si/c1-16(2,3)15-14-12(13)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyRTXRSFXLPDJWGT-MDZDMXLPSA-N
MW236.34 g/mol
LogP3.01
Rot. Bonds4

About trimethylsilyl (E)-3-phenylprop-2-eneperoxoate

trimethylsilyl (E)-3-phenylprop-2-eneperoxoate (PubChem CID 22561457) has the molecular formula C12H16O3Si and a molecular weight of 236.34 g/mol. Its IUPAC name is trimethylsilyl (E)-3-phenylprop-2-eneperoxoate.

Molecular Properties

Compound Nametrimethylsilyl (E)-3-phenylprop-2-eneperoxoate
PubChem CID22561457
Molecular FormulaC12H16O3Si
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nametrimethylsilyl (E)-3-phenylprop-2-eneperoxoate
SMILESC[Si](C)(C)OOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H16O3Si/c1-16(2,3)15-14-12(13)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyRTXRSFXLPDJWGT-MDZDMXLPSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[dimethoxy(methyl)silyl] (E)-3-phenylprop-2-enoate
CID 175667784
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
acetyl 3-phenylprop-2-enoate
CID 57206996
(Z)-3-phenylprop-2-enoic acid
CID 5372954
trimethoxysilyl (E)-3-phenylprop-2-enoate
CID 68833858
octyl 3-phenylprop-2-eneperoxoate
CID 175284164
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
amino 3-phenylprop-2-enoate
CID 67189797
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (E)-3-phenylprop-2-eneperoxoate?
The IUPAC name of trimethylsilyl (E)-3-phenylprop-2-eneperoxoate (CID 22561457) is trimethylsilyl (E)-3-phenylprop-2-eneperoxoate.
What is the SMILES notation for trimethylsilyl (E)-3-phenylprop-2-eneperoxoate?
The canonical SMILES for trimethylsilyl (E)-3-phenylprop-2-eneperoxoate is C[Si](C)(C)OOC(=O)/C=C/c1ccccc1.
What is the InChIKey of trimethylsilyl (E)-3-phenylprop-2-eneperoxoate?
The InChIKey is RTXRSFXLPDJWGT-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H16O3Si/c1-16(2,3)15-14-12(13)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+.
What are the key properties of trimethylsilyl (E)-3-phenylprop-2-eneperoxoate?
trimethylsilyl (E)-3-phenylprop-2-eneperoxoate has a molecular weight of 236.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (E)-3-phenylprop-2-eneperoxoate is sourced from PubChem (CID 22561457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).