ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate

C16H25FO2Si — CID 135000507

IUPACethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate
SMILESCCOC(=O)CC(CC)(Cc1ccccc1)[Si](C)(C)F
InChIInChI=1S/C16H25FO2Si/c1-5-16(20(3,4)17,13-15(18)19-6-2)12-14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3
InChIKeyMNZLDWMGLLHGBK-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.51
Rot. Bonds7

About ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate

ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate (PubChem CID 135000507) has the molecular formula C16H25FO2Si and a molecular weight of 296.46 g/mol. Its IUPAC name is ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate
PubChem CID135000507
Molecular FormulaC16H25FO2Si
Molecular Weight296.46 g/mol
Exact Mass296.16
IUPAC Nameethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate
SMILESCCOC(=O)CC(CC)(Cc1ccccc1)[Si](C)(C)F
InChIInChI=1S/C16H25FO2Si/c1-5-16(20(3,4)17,13-15(18)19-6-2)12-14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3
InChIKeyMNZLDWMGLLHGBK-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate?
The IUPAC name of ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate (CID 135000507) is ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate.
What is the SMILES notation for ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate?
The canonical SMILES for ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate is CCOC(=O)CC(CC)(Cc1ccccc1)[Si](C)(C)F.
What is the InChIKey of ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate?
The InChIKey is MNZLDWMGLLHGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FO2Si/c1-5-16(20(3,4)17,13-15(18)19-6-2)12-14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3.
What are the key properties of ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate?
ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate has a molecular weight of 296.46 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-3-[fluoro(dimethyl)silyl]pentanoate is sourced from PubChem (CID 135000507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).