5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one

C17H34O4Si — CID 141107013

IUPAC5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one
SMILESCC=CC(=O)C(CCC)O[Si](CC)(CCCO)OCCCC
InChIInChI=1S/C17H34O4Si/c1-5-9-14-20-22(8-4,15-10-13-18)21-17(12-7-3)16(19)11-6-2/h6,11,17-18H,5,7-10,12-15H2,1-4H3
InChIKeyNFKBTFUDPZIBBI-UHFFFAOYSA-N
MW330.54 g/mol
LogP3.98
Rot. Bonds14

About 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one

5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one (PubChem CID 141107013) has the molecular formula C17H34O4Si and a molecular weight of 330.54 g/mol. Its IUPAC name is 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one.

Molecular Properties

Compound Name5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one
PubChem CID141107013
Molecular FormulaC17H34O4Si
Molecular Weight330.54 g/mol
Exact Mass330.22
IUPAC Name5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one
SMILESCC=CC(=O)C(CCC)O[Si](CC)(CCCO)OCCCC
InChIInChI=1S/C17H34O4Si/c1-5-9-14-20-22(8-4,15-10-13-18)21-17(12-7-3)16(19)11-6-2/h6,11,17-18H,5,7-10,12-15H2,1-4H3
InChIKeyNFKBTFUDPZIBBI-UHFFFAOYSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one?
The IUPAC name of 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one (CID 141107013) is 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one.
What is the SMILES notation for 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one?
The canonical SMILES for 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one is CC=CC(=O)C(CCC)O[Si](CC)(CCCO)OCCCC.
What is the InChIKey of 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one?
The InChIKey is NFKBTFUDPZIBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4Si/c1-5-9-14-20-22(8-4,15-10-13-18)21-17(12-7-3)16(19)11-6-2/h6,11,17-18H,5,7-10,12-15H2,1-4H3.
What are the key properties of 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one?
5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one has a molecular weight of 330.54 g/mol, XLogP of 3.98, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butoxy-ethyl-(3-hydroxypropyl)silyl]oxyoct-2-en-4-one is sourced from PubChem (CID 141107013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).