3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid

C25H40O8Si — CID 67576318

IUPAC3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid
SMILESCCCCOc1ccc(C=CC(=O)O)cc1OC(=O)CCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C25H40O8Si/c1-5-9-18-29-22-16-14-21(15-17-24(26)27)20-23(22)33-25(28)13-11-10-12-19-34(30-6-2,31-7-3)32-8-4/h14-17,20H,5-13,18-19H2,1-4H3,(H,26,27)
InChIKeyNURSGCLUQBHAIK-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.48
Rot. Bonds19

About 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid

3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid (PubChem CID 67576318) has the molecular formula C25H40O8Si and a molecular weight of 496.67 g/mol. Its IUPAC name is 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid
PubChem CID67576318
Molecular FormulaC25H40O8Si
Molecular Weight496.67 g/mol
Exact Mass496.25
IUPAC Name3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid
SMILESCCCCOc1ccc(C=CC(=O)O)cc1OC(=O)CCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C25H40O8Si/c1-5-9-18-29-22-16-14-21(15-17-24(26)27)20-23(22)33-25(28)13-11-10-12-19-34(30-6-2,31-7-3)32-8-4/h14-17,20H,5-13,18-19H2,1-4H3,(H,26,27)
InChIKeyNURSGCLUQBHAIK-UHFFFAOYSA-N
XLogP5.48
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-butoxyphenyl) 6-triethoxysilylhexanoate
CID 67643368
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate
CID 54025550
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148
(2E)-2-[(3-decoxy-4-methoxyphenyl)methylidene]-8-triethoxysilyloctanoic acid
CID 142687780
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
CID 54533769
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
CID 140988143

Frequently Asked Questions

What is the IUPAC name of 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid (CID 67576318) is 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid is CCCCOc1ccc(C=CC(=O)O)cc1OC(=O)CCCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid?
The InChIKey is NURSGCLUQBHAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O8Si/c1-5-9-18-29-22-16-14-21(15-17-24(26)27)20-23(22)33-25(28)13-11-10-12-19-34(30-6-2,31-7-3)32-8-4/h14-17,20H,5-13,18-19H2,1-4H3,(H,26,27).
What are the key properties of 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid?
3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid has a molecular weight of 496.67 g/mol, XLogP of 5.48, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67576318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).