6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate

C36H56O7Si — CID 140988143

IUPAC6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCCCCCOc1cc(-c2ccc(/C=C/C(=O)OCCCCCC[Si](OCC)(OCC)OCC)cc2)ccc1OC
InChIInChI=1S/C36H56O7Si/c1-6-10-11-12-13-16-27-39-35-30-33(24-25-34(35)38-5)32-22-19-31(20-23-32)21-26-36(37)40-28-17-14-15-18-29-44(41-7-2,42-8-3)43-9-4/h19-26,30H,6-18,27-29H2,1-5H3/b26-21+
InChIKeyHRUXYZVFKAYGKB-YYADALCUSA-N
MW628.92 g/mol
LogP9.27
Rot. Bonds25

About 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate

6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate (PubChem CID 140988143) has the molecular formula C36H56O7Si and a molecular weight of 628.92 g/mol. Its IUPAC name is 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
PubChem CID140988143
Molecular FormulaC36H56O7Si
Molecular Weight628.92 g/mol
Exact Mass628.38
IUPAC Name6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCCCCCOc1cc(-c2ccc(/C=C/C(=O)OCCCCCC[Si](OCC)(OCC)OCC)cc2)ccc1OC
InChIInChI=1S/C36H56O7Si/c1-6-10-11-12-13-16-27-39-35-30-33(24-25-34(35)38-5)32-22-19-31(20-23-32)21-26-36(37)40-28-17-14-15-18-29-44(41-7-2,42-8-3)43-9-4/h19-26,30H,6-18,27-29H2,1-5H3/b26-21+
InChIKeyHRUXYZVFKAYGKB-YYADALCUSA-N
XLogP9.27
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-trichlorosilylhexyl (E)-3-[4-(3-hexoxy-4-methoxyphenyl)phenyl]prop-2-enoate
CID 140988117
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate
CID 54025550
(2E)-2-[(3-decoxy-4-methoxyphenyl)methylidene]-8-triethoxysilyloctanoic acid
CID 142687780
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680

Frequently Asked Questions

What is the IUPAC name of 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate?
The IUPAC name of 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate (CID 140988143) is 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate?
The canonical SMILES for 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate is CCCCCCCCOc1cc(-c2ccc(/C=C/C(=O)OCCCCCC[Si](OCC)(OCC)OCC)cc2)ccc1OC.
What is the InChIKey of 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate?
The InChIKey is HRUXYZVFKAYGKB-YYADALCUSA-N. The full InChI is InChI=1S/C36H56O7Si/c1-6-10-11-12-13-16-27-39-35-30-33(24-25-34(35)38-5)32-22-19-31(20-23-32)21-26-36(37)40-28-17-14-15-18-29-44(41-7-2,42-8-3)43-9-4/h19-26,30H,6-18,27-29H2,1-5H3/b26-21+.
What are the key properties of 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate?
6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate has a molecular weight of 628.92 g/mol, XLogP of 9.27, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 140988143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).