(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate

C29H53NO4 — CID 141487182

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate
SMILESCCCCCCCCCCCC(C)(CCCCCCCCCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H53NO4/c1-4-6-8-10-12-14-16-18-20-24-29(3,25-21-19-17-15-13-11-9-7-5-2)28(33)34-30-26(31)22-23-27(30)32/h4-25H2,1-3H3
InChIKeyDQDLGRHFABWLEE-UHFFFAOYSA-N
MW479.75 g/mol
LogP8.44
Rot. Bonds22

About (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate

(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate (PubChem CID 141487182) has the molecular formula C29H53NO4 and a molecular weight of 479.75 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate
PubChem CID141487182
Molecular FormulaC29H53NO4
Molecular Weight479.75 g/mol
Exact Mass479.40
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate
SMILESCCCCCCCCCCCC(C)(CCCCCCCCCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H53NO4/c1-4-6-8-10-12-14-16-18-20-24-29(3,25-21-19-17-15-13-11-9-7-5-2)28(33)34-30-26(31)22-23-27(30)32/h4-25H2,1-3H3
InChIKeyDQDLGRHFABWLEE-UHFFFAOYSA-N
XLogP8.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 3-oxohexadecanoate
CID 112758569
(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
CID 87411738
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
CID 138505726
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate
CID 89263490
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 129142210
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate (CID 141487182) is (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate is CCCCCCCCCCCC(C)(CCCCCCCCCCC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate?
The InChIKey is DQDLGRHFABWLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO4/c1-4-6-8-10-12-14-16-18-20-24-29(3,25-21-19-17-15-13-11-9-7-5-2)28(33)34-30-26(31)22-23-27(30)32/h4-25H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate?
(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate has a molecular weight of 479.75 g/mol, XLogP of 8.44, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate is sourced from PubChem (CID 141487182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).