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

C48H98O17Si5 — CID 161408715

IUPACmethane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
SMILESC.C.COC(=O)CCC[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O.COC(=O)CCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O
InChIInChI=1S/C24H48O9Si3.C22H42O8Si2.2CH4/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;1-19(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;;/h9-20H2,1-8H3;7-18H2,1-6H3;2*1H4
InChIKeyVVEODNKLMUVVPB-UHFFFAOYSA-N
MW1087.72 g/mol
LogP10.76
Rot. Bonds38

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

methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate (PubChem CID 161408715) has the molecular formula C48H98O17Si5 and a molecular weight of 1087.72 g/mol. Its IUPAC name is methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate.

Molecular Properties

Compound Namemethane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
PubChem CID161408715
Molecular FormulaC48H98O17Si5
Molecular Weight1087.72 g/mol
Exact Mass1086.57
IUPAC Namemethane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
SMILESC.C.COC(=O)CCC[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O.COC(=O)CCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O
InChIInChI=1S/C24H48O9Si3.C22H42O8Si2.2CH4/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;1-19(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;;/h9-20H2,1-8H3;7-18H2,1-6H3;2*1H4
InChIKeyVVEODNKLMUVVPB-UHFFFAOYSA-N
XLogP10.76
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.72
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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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Related Compounds

3-[4-[[[(4-Methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
CID 58846491
3-[4-[[(4-Methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate
CID 58846495
2-[3-[[Butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 5-oxohexanoate
CID 89941000
Ethyl 6-[[(6-ethoxy-5,6-dioxohexyl)-dimethylsilyl]oxy-dimethylsilyl]-2-oxohexanoate;methyl 6-[[(6-methoxy-5,6-dioxohexyl)-dimethylsilyl]oxy-dimethylsilyl]-2-oxohexanoate
CID 158638195

Frequently Asked Questions

What is the IUPAC name of methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
The IUPAC name of methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate (CID 161408715) is methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate.
What is the SMILES notation for methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
The canonical SMILES for methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate is C.C.COC(=O)CCC[Si](C)(C)O[Si](C)(C)CCCC(=O)OCCCOC(=O)CCCC(C)=O.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 methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
The InChIKey is VVEODNKLMUVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O9Si3.C22H42O8Si2.2CH4/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;1-19(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;;/h9-20H2,1-8H3;7-18H2,1-6H3;2*1H4.
What are the key properties of methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate?
methane;3-[4-[[(4-methoxy-4-oxobutyl)-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 1087.72 g/mol, XLogP of 10.76, 38 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[4-[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate;3-[4-[[[(4-methoxy-4-oxobutyl)-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-oxohexanoate is sourced from PubChem (CID 161408715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).