6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid

C18H31NO5 — CID 23218963

IUPAC6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCC1CC(=O)N(CCCCCC(=O)OO)C1=O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-8-11-15-14-16(20)19(18(15)22)13-10-7-9-12-17(21)24-23/h15,23H,2-14H2,1H3
InChIKeyBGUXZODBRTVECB-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.69
Rot. Bonds13

About 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid

6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid (PubChem CID 23218963) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid.

Molecular Properties

Compound Name6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
PubChem CID23218963
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCC1CC(=O)N(CCCCCC(=O)OO)C1=O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-8-11-15-14-16(20)19(18(15)22)13-10-7-9-12-17(21)24-23/h15,23H,2-14H2,1H3
InChIKeyBGUXZODBRTVECB-UHFFFAOYSA-N
XLogP3.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.69
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 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid?
The IUPAC name of 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid (CID 23218963) is 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid.
What is the SMILES notation for 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid?
The canonical SMILES for 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid is CCCCCCCCC1CC(=O)N(CCCCCC(=O)OO)C1=O.
What is the InChIKey of 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid?
The InChIKey is BGUXZODBRTVECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-2-3-4-5-6-8-11-15-14-16(20)19(18(15)22)13-10-7-9-12-17(21)24-23/h15,23H,2-14H2,1H3.
What are the key properties of 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid?
6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid is sourced from PubChem (CID 23218963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).