2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid

C22H39NO5 — CID 19602340

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid
SMILESCCCCCCCCCCC(C)CCCCC(C(=O)OO)N1C(=O)CCC1=O
InChIInChI=1S/C22H39NO5/c1-3-4-5-6-7-8-9-10-13-18(2)14-11-12-15-19(22(26)28-27)23-20(24)16-17-21(23)25/h18-19,27H,3-17H2,1-2H3
InChIKeyNHCNADLUTBMVJB-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.25
Rot. Bonds16

About 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid

2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid (PubChem CID 19602340) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid
PubChem CID19602340
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid
SMILESCCCCCCCCCCC(C)CCCCC(C(=O)OO)N1C(=O)CCC1=O
InChIInChI=1S/C22H39NO5/c1-3-4-5-6-7-8-9-10-13-18(2)14-11-12-15-19(22(26)28-27)23-20(24)16-17-21(23)25/h18-19,27H,3-17H2,1-2H3
InChIKeyNHCNADLUTBMVJB-UHFFFAOYSA-N
XLogP5.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid (CID 19602340) is 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid is CCCCCCCCCCC(C)CCCCC(C(=O)OO)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid?
The InChIKey is NHCNADLUTBMVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-3-4-5-6-7-8-9-10-13-18(2)14-11-12-15-19(22(26)28-27)23-20(24)16-17-21(23)25/h18-19,27H,3-17H2,1-2H3.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid has a molecular weight of 397.56 g/mol, XLogP of 5.25, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid is sourced from PubChem (CID 19602340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).