butaneperoxoic acid;octadecaneperoxoic acid

C22H44O6 — CID 175012796

IUPACbutaneperoxoic acid;octadecaneperoxoic acid
SMILESCCCC(=O)OO.CCCCCCCCCCCCCCCCCC(=O)OO
InChIInChI=1S/C18H36O3.C4H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20;1-2-3-4(5)7-6/h20H,2-17H2,1H3;6H,2-3H2,1H3
InChIKeyAHGWQTCVMQWIIC-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.07
Rot. Bonds18

About butaneperoxoic acid;octadecaneperoxoic acid

butaneperoxoic acid;octadecaneperoxoic acid (PubChem CID 175012796) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is butaneperoxoic acid;octadecaneperoxoic acid.

Molecular Properties

Compound Namebutaneperoxoic acid;octadecaneperoxoic acid
PubChem CID175012796
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Namebutaneperoxoic acid;octadecaneperoxoic acid
SMILESCCCC(=O)OO.CCCCCCCCCCCCCCCCCC(=O)OO
InChIInChI=1S/C18H36O3.C4H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20;1-2-3-4(5)7-6/h20H,2-17H2,1H3;6H,2-3H2,1H3
InChIKeyAHGWQTCVMQWIIC-UHFFFAOYSA-N
XLogP7.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.07
H-Bond Donors ≤ 52
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 butaneperoxoic acid;octadecaneperoxoic 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

butaneperoxoic acid;hexaneperoxoic acid;pentaneperoxoic acid
CID 175089027
tetradecaneperoxoic acid;titanium
CID 87908201
lithium;hydride;octadecaneperoxoic acid
CID 173037900
magnesium;alumane;hydride;octadecaneperoxoic acid
CID 173057605
magnesium;alumane;docosaneperoxoic acid;hydride
CID 173369321
hydroxy(dimethyl)silane;octadecaneperoxoic acid
CID 175440120
butanoyl octaneperoxoate
CID 155389347
potassium;butaneperoxoic acid;hydride
CID 174203200
6-(decylamino)-6-oxohexaneperoxoic acid
CID 159894455
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
dodecanoyl dodecanoate;ethanol
CID 157135932
4-butanoyloxybutyl heptanoate
CID 176849500

Frequently Asked Questions

What is the IUPAC name of butaneperoxoic acid;octadecaneperoxoic acid?
The IUPAC name of butaneperoxoic acid;octadecaneperoxoic acid (CID 175012796) is butaneperoxoic acid;octadecaneperoxoic acid.
What is the SMILES notation for butaneperoxoic acid;octadecaneperoxoic acid?
The canonical SMILES for butaneperoxoic acid;octadecaneperoxoic acid is CCCC(=O)OO.CCCCCCCCCCCCCCCCCC(=O)OO.
What is the InChIKey of butaneperoxoic acid;octadecaneperoxoic acid?
The InChIKey is AHGWQTCVMQWIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C4H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20;1-2-3-4(5)7-6/h20H,2-17H2,1H3;6H,2-3H2,1H3.
What are the key properties of butaneperoxoic acid;octadecaneperoxoic acid?
butaneperoxoic acid;octadecaneperoxoic acid has a molecular weight of 404.59 g/mol, XLogP of 7.07, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butaneperoxoic acid;octadecaneperoxoic acid is sourced from PubChem (CID 175012796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).