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

C29H38K2O8Si — CID 159239477

IUPACdipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate
SMILESC#Cc1ccc(CCC(=O)OC)cc1.CO.COC(=O)CCc1ccc(C#C[Si](C)(C)C)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=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
InChIKeyGCAASWYIVNWDEB-UHFFFAOYSA-M
MW620.90 g/mol
LogP-3.04
Rot. Bonds7

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 Namedipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate
PubChem CID159239477
Molecular FormulaC29H38K2O8Si
Molecular Weight620.90 g/mol
Exact Mass620.16
IUPAC Namedipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate
SMILESC#Cc1ccc(CCC(=O)OC)cc1.CO.COC(=O)CCc1ccc(C#C[Si](C)(C)C)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=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
InChIKeyGCAASWYIVNWDEB-UHFFFAOYSA-M
XLogP-3.04
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.90
LogP ≤ 5-3.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

dipotassium;6-ethynylpyridine-3-carbaldehyde;hydride;methanol;oxido formate;6-(2-trimethylsilylethynyl)pyridine-3-carbaldehyde
CID 161352853
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate
CID 58319096
methyl 3-[4-(1-trimethylsilylprop-2-ynoxy)phenyl]propanoate
CID 176907474
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
CID 10659177
methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)-2-pyridinyl]amino]butanoate
CID 89444199
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-pyridin-4-ylpropanoate
CID 3704115
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol
CID 158993539

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).