2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate

C27H46O4SSi2 — CID 10414415

IUPAC2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1ccccc1SCCCCCO[Si](C)(C)C(C)(C)C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C27H46O4SSi2/c1-22(28)24(26(29)30-18-20-33(5,6)7)21-23-15-11-12-16-25(23)32-19-14-10-13-17-31-34(8,9)27(2,3)4/h11-12,15-16,21H,10,13-14,17-20H2,1-9H3/b24-21-
InChIKeyPGCYXGOYMNOZFX-FLFQWRMESA-N
MW522.90 g/mol
LogP7.82
Rot. Bonds14

About 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate

2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate (PubChem CID 10414415) has the molecular formula C27H46O4SSi2 and a molecular weight of 522.90 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate
PubChem CID10414415
Molecular FormulaC27H46O4SSi2
Molecular Weight522.90 g/mol
Exact Mass522.27
IUPAC Name2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1ccccc1SCCCCCO[Si](C)(C)C(C)(C)C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C27H46O4SSi2/c1-22(28)24(26(29)30-18-20-33(5,6)7)21-23-15-11-12-16-25(23)32-19-14-10-13-17-31-34(8,9)27(2,3)4/h11-12,15-16,21H,10,13-14,17-20H2,1-9H3/b24-21-
InChIKeyPGCYXGOYMNOZFX-FLFQWRMESA-N
XLogP7.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate
CID 10370735
tert-butyl-[3-(2-chlorophenyl)sulfanylpropoxy]-dimethylsilane
CID 141310434
2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde
CID 10249406
2-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]benzaldehyde
CID 175203615
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322
tert-butyl-dimethyl-(10-methyl-5,7-diphenylundec-9-enoxy)silane
CID 153444046
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
CID 46848785
14-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-diphenylacetyl)oxytetradecanoic acid
CID 67997848
2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
CID 70532563
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-diphenylsilane
CID 11293613

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate?
The IUPAC name of 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate (CID 10414415) is 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate?
The canonical SMILES for 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate is CC(=O)/C(=C/c1ccccc1SCCCCCO[Si](C)(C)C(C)(C)C)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate?
The InChIKey is PGCYXGOYMNOZFX-FLFQWRMESA-N. The full InChI is InChI=1S/C27H46O4SSi2/c1-22(28)24(26(29)30-18-20-33(5,6)7)21-23-15-11-12-16-25(23)32-19-14-10-13-17-31-34(8,9)27(2,3)4/h11-12,15-16,21H,10,13-14,17-20H2,1-9H3/b24-21-.
What are the key properties of 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate?
2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate has a molecular weight of 522.90 g/mol, XLogP of 7.82, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 10414415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).