(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate

C20H34N2O7 — CID 177178039

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate
SMILESCC(C)=NOCCC(C)(C)OCCC(C)(C)OCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H34N2O7/c1-15(2)21-28-14-11-20(5,6)27-13-10-19(3,4)26-12-9-18(25)29-22-16(23)7-8-17(22)24/h7-14H2,1-6H3
InChIKeyBRQHNKNFISOREO-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.77
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate (PubChem CID 177178039) has the molecular formula C20H34N2O7 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate
PubChem CID177178039
Molecular FormulaC20H34N2O7
Molecular Weight414.50 g/mol
Exact Mass414.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate
SMILESCC(C)=NOCCC(C)(C)OCCC(C)(C)OCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H34N2O7/c1-15(2)21-28-14-11-20(5,6)27-13-10-19(3,4)26-12-9-18(25)29-22-16(23)7-8-17(22)24/h7-14H2,1-6H3
InChIKeyBRQHNKNFISOREO-UHFFFAOYSA-N
XLogP2.77
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropanoate
CID 177234164
(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) 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) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
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
(2,5-dioxopyrrolidin-1-yl) 3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutanoate
CID 142096577
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoate
CID 13055590
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methane
CID 161065526
(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one
CID 167636990

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate (CID 177178039) is (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate is CC(C)=NOCCC(C)(C)OCCC(C)(C)OCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate?
The InChIKey is BRQHNKNFISOREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O7/c1-15(2)21-28-14-11-20(5,6)27-13-10-19(3,4)26-12-9-18(25)29-22-16(23)7-8-17(22)24/h7-14H2,1-6H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate has a molecular weight of 414.50 g/mol, XLogP of 2.77, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-methyl-4-[2-methyl-4-(propan-2-ylideneamino)oxybutan-2-yl]oxybutan-2-yl]oxypropanoate is sourced from PubChem (CID 177178039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).