3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate

C24H48O9Si3 — CID 58846491

IUPAC3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
SMILESCOC(=O)CCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O
InChIInChI=1S/C24H48O9Si3/c1-21(25)13-9-14-23(27)30-17-12-18-31-24(28)16-11-20-35(5,6)33-36(7,8)32-34(3,4)19-10-15-22(26)29-2/h9-20H2,1-8H3
InChIKeyGXWCJNNDERHJGC-UHFFFAOYSA-N
MW564.90 g/mol
LogP5.10
Rot. Bonds20

About 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate

3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate (PubChem CID 58846491) has the molecular formula C24H48O9Si3 and a molecular weight of 564.90 g/mol. Its IUPAC name is 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate.

Molecular Properties

Compound Name3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
PubChem CID58846491
Molecular FormulaC24H48O9Si3
Molecular Weight564.90 g/mol
Exact Mass564.26
IUPAC Name3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
SMILESCOC(=O)CCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O
InChIInChI=1S/C24H48O9Si3/c1-21(25)13-9-14-23(27)30-17-12-18-31-24(28)16-11-20-35(5,6)33-36(7,8)32-34(3,4)19-10-15-22(26)29-2/h9-20H2,1-8H3
InChIKeyGXWCJNNDERHJGC-UHFFFAOYSA-N
XLogP5.10
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
The IUPAC name of 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate (CID 58846491) is 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate.
What is the SMILES notation for 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
The canonical SMILES for 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate is COC(=O)CCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O.
What is the InChIKey of 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
The InChIKey is GXWCJNNDERHJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O9Si3/c1-21(25)13-9-14-23(27)30-17-12-18-31-24(28)16-11-20-35(5,6)33-36(7,8)32-34(3,4)19-10-15-22(26)29-2/h9-20H2,1-8H3.
What are the key properties of 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate has a molecular weight of 564.90 g/mol, XLogP of 5.10, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate is sourced from PubChem (CID 58846491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).