methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate

C20H28O3Si — CID 12027456

IUPACmethyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate
SMILESCOC(=O)C(CC(=O)C(C)C)Cc1ccccc1C#C[Si](C)(C)C
InChIInChI=1S/C20H28O3Si/c1-15(2)19(21)14-18(20(22)23-3)13-17-10-8-7-9-16(17)11-12-24(4,5)6/h7-10,15,18H,13-14H2,1-6H3
InChIKeyMPTFQBUCINIQRF-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.86
Rot. Bonds6

About methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate

methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate (PubChem CID 12027456) has the molecular formula C20H28O3Si and a molecular weight of 344.53 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate
PubChem CID12027456
Molecular FormulaC20H28O3Si
Molecular Weight344.53 g/mol
Exact Mass344.18
IUPAC Namemethyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate
SMILESCOC(=O)C(CC(=O)C(C)C)Cc1ccccc1C#C[Si](C)(C)C
InChIInChI=1S/C20H28O3Si/c1-15(2)19(21)14-18(20(22)23-3)13-17-10-8-7-9-16(17)11-12-24(4,5)6/h7-10,15,18H,13-14H2,1-6H3
InChIKeyMPTFQBUCINIQRF-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate with MolForge

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Related Compounds

methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate
CID 57409375
3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid
CID 20558968
3-amino-3-[2-(2-trimethylsilylethynyl)phenyl]propanamide
CID 170876009
diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methyl 2-(2-ethynylphenyl)propanoate;methyl 2-[2-(2-trimethylsilylethynyl)phenyl]acetate;methyl 2-[2-(2-trimethylsilylethynyl)phenyl]propanoate
CID 158953370
(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 7168133
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
2-[2-(2-trimethylsilylethynyl)phenyl]butanamide
CID 86712268
methyl 2-(2-trimethylsilylethynyl)naphthalene-1-carboxylate
CID 66640173
methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
CID 63669742
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
CID 67208834
2-[2-(2-azidoethyl)phenyl]ethynyl-trimethylsilane
CID 56955481

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate?
The IUPAC name of methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate (CID 12027456) is methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate.
What is the SMILES notation for methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate?
The canonical SMILES for methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate is COC(=O)C(CC(=O)C(C)C)Cc1ccccc1C#C[Si](C)(C)C.
What is the InChIKey of methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate?
The InChIKey is MPTFQBUCINIQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3Si/c1-15(2)19(21)14-18(20(22)23-3)13-17-10-8-7-9-16(17)11-12-24(4,5)6/h7-10,15,18H,13-14H2,1-6H3.
What are the key properties of methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate?
methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate has a molecular weight of 344.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate is sourced from PubChem (CID 12027456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).