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

C22H39NO5 — CID 54195405

IUPAC6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCCCCCc1cc(O)n(CCCCCC(=O)OO)c1O
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/h18,24,26-27H,2-17H2,1H3
InChIKeyPLLKTMLBIWZLNA-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.94
Rot. Bonds17

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

6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid (PubChem CID 54195405) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid.

Molecular Properties

Compound Name6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
PubChem CID54195405
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCCCCCc1cc(O)n(CCCCCC(=O)OO)c1O
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/h18,24,26-27H,2-17H2,1H3
InChIKeyPLLKTMLBIWZLNA-UHFFFAOYSA-N
XLogP5.94
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Dodecyl-1-hydroxypyrrole-2,5-diol
CID 53827175
11-(2,5-Dihydroxypyrrol-1-yl)undec-10-enoic acid
CID 91288827
Decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123756625
Undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123941449
3-Hexyl-2,5-dihydroxypyrrole-1-carbonitrile
CID 53632491
4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
3-Dodecan-3-yl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53721464
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-3-yl)pyrrole-2,5-diol
CID 53733607
1-[4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53790980
8-(2,5-Dihydroxypyrrol-1-yl)-2-methylideneoctanoic acid
CID 53807352
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465

Frequently Asked Questions

What is the IUPAC name of 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid?
The IUPAC name of 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid (CID 54195405) is 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid.
What is the SMILES notation for 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid?
The canonical SMILES for 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid is CCCCCCCCCCCCc1cc(O)n(CCCCCC(=O)OO)c1O.
What is the InChIKey of 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid?
The InChIKey is PLLKTMLBIWZLNA-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/h18,24,26-27H,2-17H2,1H3.
What are the key properties of 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid?
6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid has a molecular weight of 397.56 g/mol, XLogP of 5.94, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid is sourced from PubChem (CID 54195405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).