1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate

C40H64N2O13 — CID 138640769

IUPAC1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate
SMILESCC(C)(CCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CCC(C)(C)CC(C)(C)C(=O)ON1C(=O)CCC1=O)CC(C)(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C40H64N2O13/c1-35(2,25-37(5,6)33(49)54-41-27(43)13-14-28(41)44)19-17-31(47)51-23-21-39(9,10)52-24-22-40(11,12)53-32(48)18-20-36(3,4)26-38(7,8)34(50)55-42-29(45)15-16-30(42)46/h13-26H2,1-12H3
InChIKeyLFNWNDLWGPQGNO-UHFFFAOYSA-N
MW780.95 g/mol
LogP6.09
Rot. Bonds22

About 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate

1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate (PubChem CID 138640769) has the molecular formula C40H64N2O13 and a molecular weight of 780.95 g/mol. Its IUPAC name is 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate.

Molecular Properties

Compound Name1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate
PubChem CID138640769
Molecular FormulaC40H64N2O13
Molecular Weight780.95 g/mol
Exact Mass780.44
IUPAC Name1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate
SMILESCC(C)(CCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CCC(C)(C)CC(C)(C)C(=O)ON1C(=O)CCC1=O)CC(C)(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C40H64N2O13/c1-35(2,25-37(5,6)33(49)54-41-27(43)13-14-28(41)44)19-17-31(47)51-23-21-39(9,10)52-24-22-40(11,12)53-32(48)18-20-36(3,4)26-38(7,8)34(50)55-42-29(45)15-16-30(42)46/h13-26H2,1-12H3
InChIKeyLFNWNDLWGPQGNO-UHFFFAOYSA-N
XLogP6.09
TPSA189.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate with MolForge

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Related Compounds

1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate
CID 144736423
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate
CID 144603345
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 129142210
4-[4-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3,6-dioxohexan-2-yl]oxy-2-methylbutan-2-yl]oxy-4-oxobutanoate
CID 142859189
1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate
CID 123998907
(2,5-dioxopyrrolidin-1-yl) 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyacetate
CID 88903484
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate
CID 177178039
(2,5-dioxopyrrolidin-1-yl) 5-[ethyl(methyl)amino]-2,2,4,4-tetramethylpentanoate
CID 155214486
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 175628506
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-acetylsulfanyl-2-methylbutan-2-yl)oxyethoxy]-4-methylpentanoate
CID 154935137
(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate
CID 142096577
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate?
The IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate (CID 138640769) is 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate.
What is the SMILES notation for 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate?
The canonical SMILES for 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate is CC(C)(CCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CCC(C)(C)CC(C)(C)C(=O)ON1C(=O)CCC1=O)CC(C)(C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate?
The InChIKey is LFNWNDLWGPQGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O13/c1-35(2,25-37(5,6)33(49)54-41-27(43)13-14-28(41)44)19-17-31(47)51-23-21-39(9,10)52-24-22-40(11,12)53-32(48)18-20-36(3,4)26-38(7,8)34(50)55-42-29(45)15-16-30(42)46/h13-26H2,1-12H3.
What are the key properties of 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate?
1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate has a molecular weight of 780.95 g/mol, XLogP of 6.09, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate is sourced from PubChem (CID 138640769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).