heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate

C20H32O3Si — CID 173267843

IUPACheptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate
SMILESC=C[Si](CC)(CC)c1ccc(C(=O)OOCCCCCCC)cc1
InChIInChI=1S/C20H32O3Si/c1-5-9-10-11-12-17-22-23-20(21)18-13-15-19(16-14-18)24(6-2,7-3)8-4/h6,13-16H,2,5,7-12,17H2,1,3-4H3
InChIKeyQPAJRWVCSAWJTG-UHFFFAOYSA-N
MW348.56 g/mol
LogP5.17
Rot. Bonds12

About heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate

heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate (PubChem CID 173267843) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate.

Molecular Properties

Compound Nameheptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate
PubChem CID173267843
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Nameheptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate
SMILESC=C[Si](CC)(CC)c1ccc(C(=O)OOCCCCCCC)cc1
InChIInChI=1S/C20H32O3Si/c1-5-9-10-11-12-17-22-23-20(21)18-13-15-19(16-14-18)24(6-2,7-3)8-4/h6,13-16H,2,5,7-12,17H2,1,3-4H3
InChIKeyQPAJRWVCSAWJTG-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-[bis(ethenyl)-ethylsilyl]benzenecarboperoxoate
CID 173267419
hexyl 4-[bis(ethenyl)-ethylsilyl]benzenecarboperoxoate
CID 173267977
hexyl 4-[bis(ethenyl)-methylsilyl]benzenecarboperoxoate
CID 173265282
ethyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate
CID 173267153
heptyl 4-trimethylsilylbenzenecarboperoxoate
CID 173265584
3-methoxybutyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate
CID 173267497
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
butyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266765
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400
pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
cerium;pentyl benzenecarboperoxoate
CID 159802548
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288

Frequently Asked Questions

What is the IUPAC name of heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate?
The IUPAC name of heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate (CID 173267843) is heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate.
What is the SMILES notation for heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate?
The canonical SMILES for heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate is C=C[Si](CC)(CC)c1ccc(C(=O)OOCCCCCCC)cc1.
What is the InChIKey of heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate?
The InChIKey is QPAJRWVCSAWJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-5-9-10-11-12-17-22-23-20(21)18-13-15-19(16-14-18)24(6-2,7-3)8-4/h6,13-16H,2,5,7-12,17H2,1,3-4H3.
What are the key properties of heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate?
heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate has a molecular weight of 348.56 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate is sourced from PubChem (CID 173267843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).