5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid

C17H24O4Si — CID 68786757

IUPAC5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
SMILESCC(=CCC(=O)O[Si](C)(C)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O4Si/c1-14(17(19)20)11-12-16(18)21-22(2,3)13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11H,7,10,12-13H2,1-3H3,(H,19,20)
InChIKeyQWMMPJZXQLVHLG-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.79
Rot. Bonds8

About 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid

5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid (PubChem CID 68786757) has the molecular formula C17H24O4Si and a molecular weight of 320.46 g/mol. Its IUPAC name is 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
PubChem CID68786757
Molecular FormulaC17H24O4Si
Molecular Weight320.46 g/mol
Exact Mass320.14
IUPAC Name5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
SMILESCC(=CCC(=O)O[Si](C)(C)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O4Si/c1-14(17(19)20)11-12-16(18)21-22(2,3)13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11H,7,10,12-13H2,1-3H3,(H,19,20)
InChIKeyQWMMPJZXQLVHLG-UHFFFAOYSA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.79
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(2-phenylethyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
CID 68788821
(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
5-[dimethyl(2-methylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid
CID 90705559
3-[dimethyl(2-phenylethyl)silyl]-2-methylprop-2-enoic acid
CID 68785004
trimethylsilyl 4-phenylbutanoate
CID 523833
[acetyloxy-methyl-(2-phenylethyl)silyl] acetate
CID 54139822
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
benzyl 4-[[dimethyl(4-phenylbutyl)silyl]oxy-dimethylsilyl]butanoate
CID 140798885
methyl (E)-8-phenyloct-4-enoate
CID 167272629
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424
[(E)-4-phenyl-1-trimethylsilylbut-1-enyl] acetate
CID 101400773

Frequently Asked Questions

What is the IUPAC name of 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid?
The IUPAC name of 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid (CID 68786757) is 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid.
What is the SMILES notation for 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid?
The canonical SMILES for 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid is CC(=CCC(=O)O[Si](C)(C)CCCc1ccccc1)C(=O)O.
What is the InChIKey of 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid?
The InChIKey is QWMMPJZXQLVHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4Si/c1-14(17(19)20)11-12-16(18)21-22(2,3)13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11H,7,10,12-13H2,1-3H3,(H,19,20).
What are the key properties of 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid?
5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid has a molecular weight of 320.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethyl(3-phenylpropyl)silyl]oxy-2-methyl-5-oxopent-2-enoic acid is sourced from PubChem (CID 68786757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).