trimethylsilyl 4-phenylbutanoate

C13H20O2Si — CID 523833

IUPACtrimethylsilyl 4-phenylbutanoate
SMILESC[Si](C)(C)OC(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O2Si/c1-16(2,3)15-13(14)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyZYYPVAODSQWOQR-UHFFFAOYSA-N
MW236.39 g/mol
LogP3.39
Rot. Bonds5

About trimethylsilyl 4-phenylbutanoate

trimethylsilyl 4-phenylbutanoate (PubChem CID 523833) has the molecular formula C13H20O2Si and a molecular weight of 236.39 g/mol. Its IUPAC name is trimethylsilyl 4-phenylbutanoate.

Molecular Properties

Compound Nametrimethylsilyl 4-phenylbutanoate
PubChem CID523833
Molecular FormulaC13H20O2Si
Molecular Weight236.39 g/mol
Exact Mass236.12
IUPAC Nametrimethylsilyl 4-phenylbutanoate
SMILESC[Si](C)(C)OC(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O2Si/c1-16(2,3)15-13(14)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyZYYPVAODSQWOQR-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658
benzyl 4-phenylbutanoate
CID 11961623
trimethylsilyl 3-(4-hydroxyphenyl)propanoate
CID 91710913
5-phenylpentan-2-one
CID 16701
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
(3-methyloxetan-3-yl)methyl 4-phenylbutanoate
CID 13123200
1-[dimethyl(phenyl)silyl]-4-phenylbutan-1-one
CID 10612922
acetyl 5-phenylpentanoate
CID 173141097
methyl 3-oxo-6-phenylhexanoate
CID 12701554
bis(3-phenylpropyl) hexanedioate
CID 59854363
[2-amino-3-(4-phenylbutanoyloxy)propyl] 4-phenylbutanoate
CID 71612733
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 4-phenylbutanoate?
The IUPAC name of trimethylsilyl 4-phenylbutanoate (CID 523833) is trimethylsilyl 4-phenylbutanoate.
What is the SMILES notation for trimethylsilyl 4-phenylbutanoate?
The canonical SMILES for trimethylsilyl 4-phenylbutanoate is C[Si](C)(C)OC(=O)CCCc1ccccc1.
What is the InChIKey of trimethylsilyl 4-phenylbutanoate?
The InChIKey is ZYYPVAODSQWOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2Si/c1-16(2,3)15-13(14)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of trimethylsilyl 4-phenylbutanoate?
trimethylsilyl 4-phenylbutanoate has a molecular weight of 236.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-phenylbutanoate is sourced from PubChem (CID 523833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).