3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal

C16H26O3Si — CID 87793860

IUPAC3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal
SMILESCc1cc(CCC=O)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C16H26O3Si/c1-14-12-15(6-5-9-17)7-8-16(14)19-13-18-10-11-20(2,3)4/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKeyHSPYYJWFBLTSPD-UHFFFAOYSA-N
MW294.47 g/mol
LogP3.82
Rot. Bonds9

About 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal

3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal (PubChem CID 87793860) has the molecular formula C16H26O3Si and a molecular weight of 294.47 g/mol. Its IUPAC name is 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal
PubChem CID87793860
Molecular FormulaC16H26O3Si
Molecular Weight294.47 g/mol
Exact Mass294.17
IUPAC Name3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal
SMILESCc1cc(CCC=O)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C16H26O3Si/c1-14-12-15(6-5-9-17)7-8-16(14)19-13-18-10-11-20(2,3)4/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKeyHSPYYJWFBLTSPD-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal?
The IUPAC name of 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal (CID 87793860) is 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal.
What is the SMILES notation for 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal?
The canonical SMILES for 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal is Cc1cc(CCC=O)ccc1OCOCC[Si](C)(C)C.
What is the InChIKey of 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal?
The InChIKey is HSPYYJWFBLTSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3Si/c1-14-12-15(6-5-9-17)7-8-16(14)19-13-18-10-11-20(2,3)4/h7-9,12H,5-6,10-11,13H2,1-4H3.
What are the key properties of 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal?
3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal has a molecular weight of 294.47 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]propanal is sourced from PubChem (CID 87793860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).