1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane

C49H100O16 — CID 160934366

IUPAC1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane
SMILESCCCCOCC(COCCCC)OCC(COC(COCCCC)COCCCC)(COC(COCCOCCC)COOCCC)COC(COCCOCCC)COOCCC
InChIInChI=1S/C49H100O16/c1-9-17-25-52-33-45(34-53-26-18-10-2)58-41-49(42-59-46(35-54-27-19-11-3)36-55-28-20-12-4,43-60-47(39-64-62-23-15-7)37-56-31-29-50-21-13-5)44-61-48(40-65-63-24-16-8)38-57-32-30-51-22-14-6/h45-48H,9-44H2,1-8H3
InChIKeyOYEVDBFTYDJNNN-UHFFFAOYSA-N
MW945.32 g/mol
LogP8.38
Rot. Bonds56

About 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane

1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane (PubChem CID 160934366) has the molecular formula C49H100O16 and a molecular weight of 945.32 g/mol. Its IUPAC name is 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane.

Molecular Properties

Compound Name1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane
PubChem CID160934366
Molecular FormulaC49H100O16
Molecular Weight945.32 g/mol
Exact Mass944.70
IUPAC Name1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane
SMILESCCCCOCC(COCCCC)OCC(COC(COCCCC)COCCCC)(COC(COCCOCCC)COOCCC)COC(COCCOCCC)COOCCC
InChIInChI=1S/C49H100O16/c1-9-17-25-52-33-45(34-53-26-18-10-2)58-41-49(42-59-46(35-54-27-19-11-3)36-55-28-20-12-4,43-60-47(39-64-62-23-15-7)37-56-31-29-50-21-13-5)44-61-48(40-65-63-24-16-8)38-57-32-30-51-22-14-6/h45-48H,9-44H2,1-8H3
InChIKeyOYEVDBFTYDJNNN-UHFFFAOYSA-N
XLogP8.38
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds56
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.32
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-2-propoxypropoxy)butane
CID 90999549
ethane;1-(2-propoxyethoxy)butane
CID 164535746
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
2-propoxy-1-(2-propoxyethoxy)hexane
CID 91395495
butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane
CID 167680049
azane;1-propoxybutane
CID 87292575
methane;1-propoxybutane
CID 162202436
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1,3-bis[2-(2,2-dimethylpropoxy)ethoxy]-2,2-bis[2-(2,2-dimethylpropoxy)ethoxymethyl]propane;1-[2-[2,3-bis[2-(2,2-dimethylpropoxy)ethoxy]propoxy]ethoxy]-2,2-dimethylpropane
CID 157299168
methane;methylsulfanylmethane;2-(2-propoxyethoxy)-1-[2-(2-propoxyethoxy)ethoxy]-3-[2-(2-propoxyethoxy)-3-[2-(2-propoxyethoxy)-3-[2-(2-propoxyethoxy)-3-[2-(2-propoxyethoxy)-3-[2-(2-propoxyethoxy)-3-[2-(2-propoxyethoxy)ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propane
CID 159675079
1,3-bis[2-(2,2-dimethylpropoxy)ethoxy]-2,2-bis[2-(2,2-dimethylpropoxy)ethoxymethyl]propane;bis(1-[2-[2,3-bis[2-(2,2-dimethylpropoxy)ethoxy]propoxy]ethoxy]-2,2-dimethylpropane)
CID 162104723
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane?
The IUPAC name of 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane (CID 160934366) is 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane.
What is the SMILES notation for 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane?
The canonical SMILES for 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane is CCCCOCC(COCCCC)OCC(COC(COCCCC)COCCCC)(COC(COCCOCCC)COOCCC)COC(COCCOCCC)COOCCC.
What is the InChIKey of 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane?
The InChIKey is OYEVDBFTYDJNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H100O16/c1-9-17-25-52-33-45(34-53-26-18-10-2)58-41-49(42-59-46(35-54-27-19-11-3)36-55-28-20-12-4,43-60-47(39-64-62-23-15-7)37-56-31-29-50-21-13-5)44-61-48(40-65-63-24-16-8)38-57-32-30-51-22-14-6/h45-48H,9-44H2,1-8H3.
What are the key properties of 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane?
1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane has a molecular weight of 945.32 g/mol, XLogP of 8.38, 56 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dibutoxypropan-2-yloxy)-2-(1,3-dibutoxypropan-2-yloxymethyl)-3-[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxy-2-[[1-(2-propoxyethoxy)-3-propylperoxypropan-2-yl]oxymethyl]propane is sourced from PubChem (CID 160934366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).