5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid

C16H22O4Si — CID 68788821

IUPAC5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
SMILESCC(=CCC(=O)O[Si](C)(C)CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22O4Si/c1-13(16(18)19)9-10-15(17)20-21(2,3)12-11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3,(H,18,19)
InChIKeyNLARRMDZPJHGQA-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.40
Rot. Bonds7

About 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid

5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid (PubChem CID 68788821) has the molecular formula C16H22O4Si and a molecular weight of 306.43 g/mol. Its IUPAC name is 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
PubChem CID68788821
Molecular FormulaC16H22O4Si
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
SMILESCC(=CCC(=O)O[Si](C)(C)CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22O4Si/c1-13(16(18)19)9-10-15(17)20-21(2,3)12-11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3,(H,18,19)
InChIKeyNLARRMDZPJHGQA-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
CID 68786757
3-[dimethyl(2-phenylethyl)silyl]-2-methylprop-2-enoic acid
CID 68785004
5-[dimethyl(2-methylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
CID 90705559
[acetyloxy-methyl-(2-phenylethyl)silyl] acetate
CID 54139822
(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
CID 157241211
benzyl (Z)-4-fluoropent-3-enoate
CID 102299153
dimethyl-(2-phenylethyl)-propan-2-yloxysilane
CID 58897732
trimethylsilyl 4-phenylbutanoate
CID 523833
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
[(E)-4-phenyl-1-trimethylsilylbut-1-enyl] acetate
CID 101400773
[dimethyl(2-phenylethyl)silyl] benzenesulfonate
CID 87329787

Frequently Asked Questions

What is the IUPAC name of 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid?
The IUPAC name of 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid (CID 68788821) is 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid.
What is the SMILES notation for 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid?
The canonical SMILES for 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid is CC(=CCC(=O)O[Si](C)(C)CCc1ccccc1)C(=O)O.
What is the InChIKey of 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid?
The InChIKey is NLARRMDZPJHGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4Si/c1-13(16(18)19)9-10-15(17)20-21(2,3)12-11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3,(H,18,19).
What are the key properties of 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid?
5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid has a molecular weight of 306.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethyl(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid is sourced from PubChem (CID 68788821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).