6-iodohexaneperoxoic acid

C6H11IO3 — CID 87969100

IUPAC6-iodohexaneperoxoic acid
SMILESO=C(CCCCCI)OO
InChIInChI=1S/C6H11IO3/c7-5-3-1-2-4-6(8)10-9/h9H,1-5H2
InChIKeyNOWYWGOCRLCIQK-UHFFFAOYSA-N
MW258.05 g/mol
LogP2.00
Rot. Bonds5

About 6-iodohexaneperoxoic acid

6-iodohexaneperoxoic acid (PubChem CID 87969100) has the molecular formula C6H11IO3 and a molecular weight of 258.05 g/mol. Its IUPAC name is 6-iodohexaneperoxoic acid.

Molecular Properties

Compound Name6-iodohexaneperoxoic acid
PubChem CID87969100
Molecular FormulaC6H11IO3
Molecular Weight258.05 g/mol
Exact Mass257.98
IUPAC Name6-iodohexaneperoxoic acid
SMILESO=C(CCCCCI)OO
InChIInChI=1S/C6H11IO3/c7-5-3-1-2-4-6(8)10-9/h9H,1-5H2
InChIKeyNOWYWGOCRLCIQK-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 6-iodohexaneperoxoic 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

alumane;hexanediperoxoic acid
CID 173462864
methyl 10-iododecanoate
CID 11758755
16-hydroperoxy-16-oxohexadecanoic acid
CID 141025407
10-hydroperoxydecaneperoxoic acid
CID 173162318
9-hydroperoxy-9-oxononanoic acid
CID 54396666
6-aminohexaneperoxoic acid
CID 22717715
12-aminododecaneperoxoic acid
CID 19931514
ethyl 6-iodohexanoate
CID 10880140
tetradecaneperoxoic acid;titanium
CID 87908201
tert-butyl 10-iododecanoate
CID 139600441
methyl 12-bromododecanoate;methyl 12-iodododecanoate
CID 161281247
butaneperoxoic acid;octadecaneperoxoic acid
CID 175012796

Frequently Asked Questions

What is the IUPAC name of 6-iodohexaneperoxoic acid?
The IUPAC name of 6-iodohexaneperoxoic acid (CID 87969100) is 6-iodohexaneperoxoic acid.
What is the SMILES notation for 6-iodohexaneperoxoic acid?
The canonical SMILES for 6-iodohexaneperoxoic acid is O=C(CCCCCI)OO.
What is the InChIKey of 6-iodohexaneperoxoic acid?
The InChIKey is NOWYWGOCRLCIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO3/c7-5-3-1-2-4-6(8)10-9/h9H,1-5H2.
What are the key properties of 6-iodohexaneperoxoic acid?
6-iodohexaneperoxoic acid has a molecular weight of 258.05 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodohexaneperoxoic acid is sourced from PubChem (CID 87969100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).