methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate

C20H32O3Si — CID 58567257

IUPACmethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate
SMILESCOC(=O)/C=C/CC(O[Si](C)(C)C(C)(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C20H32O3Si/c1-15-12-16(2)14-17(13-15)18(10-9-11-19(21)22-6)23-24(7,8)20(3,4)5/h9,11-14,18H,10H2,1-8H3/b11-9+
InChIKeyHOPSISRRHOBHBD-PKNBQFBNSA-N
MW348.56 g/mol
LogP5.49
Rot. Bonds6

About methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate

methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate (PubChem CID 58567257) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate
PubChem CID58567257
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Namemethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate
SMILESCOC(=O)/C=C/CC(O[Si](C)(C)C(C)(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C20H32O3Si/c1-15-12-16(2)14-17(13-15)18(10-9-11-19(21)22-6)23-24(7,8)20(3,4)5/h9,11-14,18H,10H2,1-8H3/b11-9+
InChIKeyHOPSISRRHOBHBD-PKNBQFBNSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate?
The IUPAC name of methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate (CID 58567257) is methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate?
The canonical SMILES for methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate is COC(=O)/C=C/CC(O[Si](C)(C)C(C)(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate?
The InChIKey is HOPSISRRHOBHBD-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-15-12-16(2)14-17(13-15)18(10-9-11-19(21)22-6)23-24(7,8)20(3,4)5/h9,11-14,18H,10H2,1-8H3/b11-9+.
What are the key properties of methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate?
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate has a molecular weight of 348.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate is sourced from PubChem (CID 58567257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).