3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal

C16H22O2Si — CID 101412812

IUPAC3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal
SMILESC[Si](C)(C)CC#CCOC(CC=O)c1ccccc1
InChIInChI=1S/C16H22O2Si/c1-19(2,3)14-8-7-13-18-16(11-12-17)15-9-5-4-6-10-15/h4-6,9-10,12,16H,11,13-14H2,1-3H3
InChIKeyIWCXTSUZIDVZGR-UHFFFAOYSA-N
MW274.44 g/mol
LogP3.67
Rot. Bonds6

About 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal

3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal (PubChem CID 101412812) has the molecular formula C16H22O2Si and a molecular weight of 274.44 g/mol. Its IUPAC name is 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal.

Molecular Properties

Compound Name3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal
PubChem CID101412812
Molecular FormulaC16H22O2Si
Molecular Weight274.44 g/mol
Exact Mass274.14
IUPAC Name3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal
SMILESC[Si](C)(C)CC#CCOC(CC=O)c1ccccc1
InChIInChI=1S/C16H22O2Si/c1-19(2,3)14-8-7-13-18-16(11-12-17)15-9-5-4-6-10-15/h4-6,9-10,12,16H,11,13-14H2,1-3H3
InChIKeyIWCXTSUZIDVZGR-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal?
The IUPAC name of 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal (CID 101412812) is 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal.
What is the SMILES notation for 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal?
The canonical SMILES for 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal is C[Si](C)(C)CC#CCOC(CC=O)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal?
The InChIKey is IWCXTSUZIDVZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2Si/c1-19(2,3)14-8-7-13-18-16(11-12-17)15-9-5-4-6-10-15/h4-6,9-10,12,16H,11,13-14H2,1-3H3.
What are the key properties of 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal?
3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal has a molecular weight of 274.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal is sourced from PubChem (CID 101412812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).