dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate

C29H38K2O8Si — CID 159239477

About dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate

dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate (PubChem CID 159239477) has the molecular formula C29H38K2O8Si and a molecular weight of 620.90 g/mol. Its IUPAC name is dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate.

Molecular Properties

• Compound Name: dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate
• PubChem CID: 159239477
• Molecular Formula: C29H38K2O8Si
• Molecular Weight: 620.90 g/mol
• Exact Mass: 620.16
• IUPAC Name: dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate
• SMILES: C#Cc1ccc(CCC(=O)OC)cc1.CO.COC(=O)CCc1ccc(C#C[Si](C)(C)C)cc1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C15H20O2Si.C12H12O2.CH2O3.CH4O.2K.H/c1-17-15(16)10-9-13-5-7-14(8-6-13)11-12-18(2,3)4;1-3-10-4-6-11(7-5-10)8-9-12(13)14-2;2-1-4-3;1-2;;;/h5-8H,9-10H2,1-4H3;1,4-7H,8-9H2,2H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1
• InChIKey: GCAASWYIVNWDEB-UHFFFAOYSA-M
• XLogP: -3.04
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.90
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate?

The IUPAC name of dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate (CID 159239477) is dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate.

What is the SMILES notation for dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate?

The canonical SMILES for dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate is C#Cc1ccc(CCC(=O)OC)cc1.CO.COC(=O)CCc1ccc(C#C[Si](C)(C)C)cc1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate?

The InChIKey is GCAASWYIVNWDEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O2Si.C12H12O2.CH2O3.CH4O.2K.H/c1-17-15(16)10-9-13-5-7-14(8-6-13)11-12-18(2,3)4;1-3-10-4-6-11(7-5-10)8-9-12(13)14-2;2-1-4-3;1-2;;;/h5-8H,9-10H2,1-4H3;1,4-7H,8-9H2,2H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate?

dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate has a molecular weight of 620.90 g/mol, XLogP of -3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate is sourced from PubChem (CID 159239477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).