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

C22H42O8Si2 — CID 58846495

IUPAC3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
SMILESCOC(=O)CCC[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O
InChIInChI=1S/C22H42O8Si2/c1-19(23)11-7-12-21(25)28-15-10-16-29-22(26)14-9-18-32(5,6)30-31(3,4)17-8-13-20(24)27-2/h7-18H2,1-6H3
InChIKeyRCSUUOAKIHDYIB-UHFFFAOYSA-N
MW490.74 g/mol
LogP4.38
Rot. Bonds18

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

3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate (PubChem CID 58846495) has the molecular formula C22H42O8Si2 and a molecular weight of 490.74 g/mol. Its IUPAC name is 3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate.

Molecular Properties

Compound Name3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
PubChem CID58846495
Molecular FormulaC22H42O8Si2
Molecular Weight490.74 g/mol
Exact Mass490.24
IUPAC Name3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
SMILESCOC(=O)CCC[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O
InChIInChI=1S/C22H42O8Si2/c1-19(23)11-7-12-21(25)28-15-10-16-29-22(26)14-9-18-32(5,6)30-31(3,4)17-8-13-20(24)27-2/h7-18H2,1-6H3
InChIKeyRCSUUOAKIHDYIB-UHFFFAOYSA-N
XLogP4.38
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.74
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]butanoyloxy]propyl 5-oxohexanoate?
The IUPAC name of 3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate (CID 58846495) is 3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate.
What is the SMILES notation for 3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
The canonical SMILES for 3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate is COC(=O)CCC[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]butanoyloxy]propyl 5-oxohexanoate?
The InChIKey is RCSUUOAKIHDYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O8Si2/c1-19(23)11-7-12-21(25)28-15-10-16-29-22(26)14-9-18-32(5,6)30-31(3,4)17-8-13-20(24)27-2/h7-18H2,1-6H3.
What are the key properties of 3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate has a molecular weight of 490.74 g/mol, XLogP of 4.38, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate is sourced from PubChem (CID 58846495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).