1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate

C25H40N2O7 — CID 58918098

IUPAC1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O
InChIInChI=1S/C25H40N2O7/c1-7-9-15-33-22(32)24(5,8-2)17-25(6,26-14-10-11-18(26)28)16-23(3,4)21(31)34-27-19(29)12-13-20(27)30/h7-17H2,1-6H3
InChIKeyUPLDHIDTKZQOIF-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.54
Rot. Bonds12

About 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate

1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate (PubChem CID 58918098) has the molecular formula C25H40N2O7 and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate.

Molecular Properties

Compound Name1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate
PubChem CID58918098
Molecular FormulaC25H40N2O7
Molecular Weight480.60 g/mol
Exact Mass480.28
IUPAC Name1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O
InChIInChI=1S/C25H40N2O7/c1-7-9-15-33-22(32)24(5,8-2)17-25(6,26-14-10-11-18(26)28)16-23(3,4)21(31)34-27-19(29)12-13-20(27)30/h7-17H2,1-6H3
InChIKeyUPLDHIDTKZQOIF-UHFFFAOYSA-N
XLogP3.54
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate
CID 134576769
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate
CID 141487182
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
1-(3-ethyl-3,5-dimethylnonan-5-yl)pyrrolidin-2-one
CID 91559137
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate
CID 177151692
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
CID 23528133
(2,5-dioxopyrrolidin-1-yl) 5-[ethyl(methyl)amino]-2,2,4,4-tetramethylpentanoate
CID 155214486

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate?
The IUPAC name of 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate (CID 58918098) is 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate.
What is the SMILES notation for 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate?
The canonical SMILES for 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate is CCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O.
What is the InChIKey of 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate?
The InChIKey is UPLDHIDTKZQOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O7/c1-7-9-15-33-22(32)24(5,8-2)17-25(6,26-14-10-11-18(26)28)16-23(3,4)21(31)34-27-19(29)12-13-20(27)30/h7-17H2,1-6H3.
What are the key properties of 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate?
1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate has a molecular weight of 480.60 g/mol, XLogP of 3.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate is sourced from PubChem (CID 58918098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).