ethyl 3-[dimethyl(phenyl)silyl]butanoate

C14H22O2Si — CID 12736433

IUPACethyl 3-[dimethyl(phenyl)silyl]butanoate
SMILESCCOC(=O)CC(C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C14H22O2Si/c1-5-16-14(15)11-12(2)17(3,4)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3
InChIKeyHKDMVDWVBIDLEO-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.95
Rot. Bonds5

About ethyl 3-[dimethyl(phenyl)silyl]butanoate

ethyl 3-[dimethyl(phenyl)silyl]butanoate (PubChem CID 12736433) has the molecular formula C14H22O2Si and a molecular weight of 250.41 g/mol. Its IUPAC name is ethyl 3-[dimethyl(phenyl)silyl]butanoate.

Molecular Properties

Compound Nameethyl 3-[dimethyl(phenyl)silyl]butanoate
PubChem CID12736433
Molecular FormulaC14H22O2Si
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Nameethyl 3-[dimethyl(phenyl)silyl]butanoate
SMILESCCOC(=O)CC(C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C14H22O2Si/c1-5-16-14(15)11-12(2)17(3,4)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3
InChIKeyHKDMVDWVBIDLEO-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[dimethyl(phenyl)silyl]butanoate?
The IUPAC name of ethyl 3-[dimethyl(phenyl)silyl]butanoate (CID 12736433) is ethyl 3-[dimethyl(phenyl)silyl]butanoate.
What is the SMILES notation for ethyl 3-[dimethyl(phenyl)silyl]butanoate?
The canonical SMILES for ethyl 3-[dimethyl(phenyl)silyl]butanoate is CCOC(=O)CC(C)[Si](C)(C)c1ccccc1.
What is the InChIKey of ethyl 3-[dimethyl(phenyl)silyl]butanoate?
The InChIKey is HKDMVDWVBIDLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2Si/c1-5-16-14(15)11-12(2)17(3,4)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3.
What are the key properties of ethyl 3-[dimethyl(phenyl)silyl]butanoate?
ethyl 3-[dimethyl(phenyl)silyl]butanoate has a molecular weight of 250.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[dimethyl(phenyl)silyl]butanoate is sourced from PubChem (CID 12736433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).