11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one

C16H26NO3+ — CID 59423102

IUPAC11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one
SMILESO=C(CCCCCCCCCCOO)c1ccc[nH+]c1
InChIInChI=1S/C16H25NO3/c18-16(15-10-9-12-17-14-15)11-7-5-3-1-2-4-6-8-13-20-19/h9-10,12,14,19H,1-8,11,13H2/p+1
InChIKeyBGVUXBMDYVGZJG-UHFFFAOYSA-O
MW280.39 g/mol
LogP3.68
Rot. Bonds12

About 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one

11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one (PubChem CID 59423102) has the molecular formula C16H26NO3+ and a molecular weight of 280.39 g/mol. Its IUPAC name is 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one.

Molecular Properties

Compound Name11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one
PubChem CID59423102
Molecular FormulaC16H26NO3+
Molecular Weight280.39 g/mol
Exact Mass280.19
IUPAC Name11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one
SMILESO=C(CCCCCCCCCCOO)c1ccc[nH+]c1
InChIInChI=1S/C16H25NO3/c18-16(15-10-9-12-17-14-15)11-7-5-3-1-2-4-6-8-13-20-19/h9-10,12,14,19H,1-8,11,13H2/p+1
InChIKeyBGVUXBMDYVGZJG-UHFFFAOYSA-O
XLogP3.68
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one 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

CID 159954582
CID 159954582
1,15-diphenylpentadecane-1,15-dione
CID 159981687
10-hydroperoxydecaneperoxoic acid
CID 173162318
(7-oxo-7-phenylheptyl) formate
CID 87851499
6-(pyridin-1-ium-3-carbonylamino)hexanoic acid
CID 3988361
amino 9-oxo-9-phenylnonanoate
CID 174840256
bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate
CID 140673625
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
8-hydroperoxyoctanoic acid
CID 91550474
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
18-methyl-1-phenylnonadecan-1-one
CID 141198244
2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide
CID 139060084

Frequently Asked Questions

What is the IUPAC name of 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one?
The IUPAC name of 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one (CID 59423102) is 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one.
What is the SMILES notation for 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one?
The canonical SMILES for 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one is O=C(CCCCCCCCCCOO)c1ccc[nH+]c1.
What is the InChIKey of 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one?
The InChIKey is BGVUXBMDYVGZJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NO3/c18-16(15-10-9-12-17-14-15)11-7-5-3-1-2-4-6-8-13-20-19/h9-10,12,14,19H,1-8,11,13H2/p+1.
What are the key properties of 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one?
11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one has a molecular weight of 280.39 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one is sourced from PubChem (CID 59423102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).