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

C22H39NO5 — CID 54326629

IUPAC2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCCCCCc1cc(O)n(C(CCCC)C(=O)OO)c1O
InChIInChI=1S/C22H39NO5/c1-3-5-7-8-9-10-11-12-13-14-15-18-17-20(24)23(21(18)25)19(16-6-4-2)22(26)28-27/h17,19,24-25,27H,3-16H2,1-2H3
InChIKeySVKHKTITOQQOCA-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.11
Rot. Bonds16

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

2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid (PubChem CID 54326629) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid.

Molecular Properties

Compound Name2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
PubChem CID54326629
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
SMILESCCCCCCCCCCCCc1cc(O)n(C(CCCC)C(=O)OO)c1O
InChIInChI=1S/C22H39NO5/c1-3-5-7-8-9-10-11-12-13-14-15-18-17-20(24)23(21(18)25)19(16-6-4-2)22(26)28-27/h17,19,24-25,27H,3-16H2,1-2H3
InChIKeySVKHKTITOQQOCA-UHFFFAOYSA-N
XLogP6.11
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.11
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'}

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Related Compounds

4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
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-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
1-(2-Hydroxyethyl)-3-octylpyrrole-2,5-diol
CID 53833636
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53845415
tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-[3-(2-methylpropyl)phenyl]propanoate
CID 53847852
methyl (2S)-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-4-methylpentanoate
CID 53875572
3-Cyclododecyl-1-dec-9-enylpyrrole-2,5-diol
CID 53912086
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
2-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)acetyl chloride
CID 53933682
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-(4-hydroxyphenyl)propanoic acid
CID 53966006

Frequently Asked Questions

What is the IUPAC name of 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid?
The IUPAC name of 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid (CID 54326629) is 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid.
What is the SMILES notation for 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid?
The canonical SMILES for 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid is CCCCCCCCCCCCc1cc(O)n(C(CCCC)C(=O)OO)c1O.
What is the InChIKey of 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid?
The InChIKey is SVKHKTITOQQOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-3-5-7-8-9-10-11-12-13-14-15-18-17-20(24)23(21(18)25)19(16-6-4-2)22(26)28-27/h17,19,24-25,27H,3-16H2,1-2H3.
What are the key properties of 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid?
2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid has a molecular weight of 397.56 g/mol, XLogP of 6.11, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid is sourced from PubChem (CID 54326629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).