6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid

C18H31NO5 — CID 54221992

IUPAC6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCc1cc(O)n(CCCCCC(=O)OO)c1O
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/h14,20,22-23H,2-13H2,1H3
InChIKeyQDGHZVZXXJPQKA-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.38
Rot. Bonds13

About 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid

6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid (PubChem CID 54221992) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid.

Molecular Properties

Compound Name6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid
PubChem CID54221992
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCc1cc(O)n(CCCCCC(=O)OO)c1O
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/h14,20,22-23H,2-13H2,1H3
InChIKeyQDGHZVZXXJPQKA-UHFFFAOYSA-N
XLogP4.38
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.38
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-(2,5-dihydroxy-3-octylpyrrol-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
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
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
8-(2,5-Dihydroxypyrrol-1-yl)-2-methylideneoctanoic acid
CID 53807352
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
1-(2-Hydroxyethyl)-3-octylpyrrole-2,5-diol
CID 53833636

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid?
The IUPAC name of 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid (CID 54221992) is 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid.
What is the SMILES notation for 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid?
The canonical SMILES for 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid is CCCCCCCCc1cc(O)n(CCCCCC(=O)OO)c1O.
What is the InChIKey of 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid?
The InChIKey is QDGHZVZXXJPQKA-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/h14,20,22-23H,2-13H2,1H3.
What are the key properties of 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid?
6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid has a molecular weight of 341.45 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid is sourced from PubChem (CID 54221992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).