(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate

C48H91NO18 — CID 158513761

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate
SMILESCOCCCCOCC(COCCCOC)(COCCCOC)COCCCC(CCCCOCC(COCCCOC)(COCCCOC)COCCCOC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C48H91NO18/c1-53-21-9-10-28-60-36-47(38-62-30-12-22-54-2,39-63-31-13-23-55-3)37-61-29-11-18-43(46(52)67-49-44(50)19-20-45(49)51)17-7-8-27-59-35-48(40-64-32-14-24-56-4,41-65-33-15-25-57-5)42-66-34-16-26-58-6/h43H,7-42H2,1-6H3
InChIKeySKSUIMGIQKIJRP-UHFFFAOYSA-N
MW970.24 g/mol
LogP4.88
Rot. Bonds52

About (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate

(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate (PubChem CID 158513761) has the molecular formula C48H91NO18 and a molecular weight of 970.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate
PubChem CID158513761
Molecular FormulaC48H91NO18
Molecular Weight970.24 g/mol
Exact Mass969.62
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate
SMILESCOCCCCOCC(COCCCOC)(COCCCOC)COCCCC(CCCCOCC(COCCCOC)(COCCCOC)COCCCOC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C48H91NO18/c1-53-21-9-10-28-60-36-47(38-62-30-12-22-54-2,39-63-31-13-23-55-3)37-61-29-11-18-43(46(52)67-49-44(50)19-20-45(49)51)17-7-8-27-59-35-48(40-64-32-14-24-56-4,41-65-33-15-25-57-5)42-66-34-16-26-58-6/h43H,7-42H2,1-6H3
InChIKeySKSUIMGIQKIJRP-UHFFFAOYSA-N
XLogP4.88
TPSA192.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds52
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.24
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate with MolForge

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Related Compounds

methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate
CID 161409757
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropoxymethyl]-3-methoxy-2-(methoxymethyl)propoxy]propyl carbonate
CID 122473983
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate
CID 121354388
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
(2,5-dioxopyrrolidin-1-yl) 5-methoxypentan-2-yl carbonate
CID 175750111
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 71356458
(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)propoxy]propanoate
CID 89137202
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
(2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate
CID 89137179
(2,5-dioxopyrrolidin-1-yl) 3-[4-[5-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]ethoxy]-2,2-bis(2-methoxyethyl)pentoxy]butylamino]-3-oxopropanoate
CID 160685908
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate (CID 158513761) is (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate is COCCCCOCC(COCCCOC)(COCCCOC)COCCCC(CCCCOCC(COCCCOC)(COCCCOC)COCCCOC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate?
The InChIKey is SKSUIMGIQKIJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO18/c1-53-21-9-10-28-60-36-47(38-62-30-12-22-54-2,39-63-31-13-23-55-3)37-61-29-11-18-43(46(52)67-49-44(50)19-20-45(49)51)17-7-8-27-59-35-48(40-64-32-14-24-56-4,41-65-33-15-25-57-5)42-66-34-16-26-58-6/h43H,7-42H2,1-6H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate has a molecular weight of 970.24 g/mol, XLogP of 4.88, 52 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate is sourced from PubChem (CID 158513761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).