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

C22H39NO5 — CID 14670200

IUPAC6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCCCCCC1CC(=O)N(CCCCCC(=O)OO)C1=O
InChIInChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)26)17-14-11-13-16-21(25)28-27/h19,27H,2-18H2,1H3
InChIKeySBCXFJDPCAZRKS-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.25
Rot. Bonds17

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

6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid (PubChem CID 14670200) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid.

Molecular Properties

Compound Name6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
PubChem CID14670200
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCCCCCC1CC(=O)N(CCCCCC(=O)OO)C1=O
InChIInChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)26)17-14-11-13-16-21(25)28-27/h19,27H,2-18H2,1H3
InChIKeySBCXFJDPCAZRKS-UHFFFAOYSA-N
XLogP5.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
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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Related Compounds

N-butyldecylsuccinimide
CID 129811071
2-(2,5-Dioxopyrrolidin-1-yl)-7-methylheptadecaneperoxoic acid
CID 19602340
6-(3-Dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 19602341
3-Dodecyl-2-oxopyrrolidine-1-carboxylic acid
CID 22320976
1,1-Dibutyl-3-dodecylpyrrolidin-1-ium-2,5-dione
CID 22728700
6-(3-Octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
CID 23218963
2-[4,7-Bis(carboxylatomethyl)-10-[2-(dioctadecylamino)-2-oxoethyl]cyclododecyl]acetate
CID 59921894
6-(2,5-Dioxopyrrolidin-1-yl)-4-methylhexanoic acid
CID 64364556
3-Icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid
CID 67370228
N-(6-hydroxyhexyl)octadecyl succinimide
CID 68773496
2-[4-(2,5-Dioxopyrrolidin-1-yl)butyl]tetradecanoic acid
CID 70184026
1-Methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid
CID 70255902

Frequently Asked Questions

What is the IUPAC name of 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid?
The IUPAC name of 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid (CID 14670200) is 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid.
What is the SMILES notation for 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid?
The canonical SMILES for 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid is CCCCCCCCCCCCC1CC(=O)N(CCCCCC(=O)OO)C1=O.
What is the InChIKey of 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid?
The InChIKey is SBCXFJDPCAZRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-20(24)23(22(19)26)17-14-11-13-16-21(25)28-27/h19,27H,2-18H2,1H3.
What are the key properties of 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid?
6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid has a molecular weight of 397.56 g/mol, XLogP of 5.25, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid is sourced from PubChem (CID 14670200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).