4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one

C16H28O4Si — CID 135025657

IUPAC4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one
SMILESCCO[Si](OCC)(OCC)/C(C)=C/CC1C=CC(=O)CC1
InChIInChI=1S/C16H28O4Si/c1-5-18-21(19-6-2,20-7-3)14(4)8-9-15-10-12-16(17)13-11-15/h8,10,12,15H,5-7,9,11,13H2,1-4H3/b14-8+
InChIKeyJKAZQEBYIYDBBK-RIYZIHGNSA-N
MW312.48 g/mol
LogP3.45
Rot. Bonds9

About 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one

4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one (PubChem CID 135025657) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one
PubChem CID135025657
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one
SMILESCCO[Si](OCC)(OCC)/C(C)=C/CC1C=CC(=O)CC1
InChIInChI=1S/C16H28O4Si/c1-5-18-21(19-6-2,20-7-3)14(4)8-9-15-10-12-16(17)13-11-15/h8,10,12,15H,5-7,9,11,13H2,1-4H3/b14-8+
InChIKeyJKAZQEBYIYDBBK-RIYZIHGNSA-N
XLogP3.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one (CID 135025657) is 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one is CCO[Si](OCC)(OCC)/C(C)=C/CC1C=CC(=O)CC1.
What is the InChIKey of 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one?
The InChIKey is JKAZQEBYIYDBBK-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-5-18-21(19-6-2,20-7-3)14(4)8-9-15-10-12-16(17)13-11-15/h8,10,12,15H,5-7,9,11,13H2,1-4H3/b14-8+.
What are the key properties of 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one?
4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one has a molecular weight of 312.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-triethoxysilylbut-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135025657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).