5-(2-hydroperoxyethyl)adamantan-2-one

C12H18O3 — CID 89082879

IUPAC5-(2-hydroperoxyethyl)adamantan-2-one
SMILESO=C1C2CC3CC1CC(CCOO)(C3)C2
InChIInChI=1S/C12H18O3/c13-11-9-3-8-4-10(11)7-12(5-8,6-9)1-2-15-14/h8-10,14H,1-7H2
InChIKeyQKOBAXAWOOAIDA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds3

About 5-(2-hydroperoxyethyl)adamantan-2-one

5-(2-hydroperoxyethyl)adamantan-2-one (PubChem CID 89082879) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5-(2-hydroperoxyethyl)adamantan-2-one.

Molecular Properties

Compound Name5-(2-hydroperoxyethyl)adamantan-2-one
PubChem CID89082879
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5-(2-hydroperoxyethyl)adamantan-2-one
SMILESO=C1C2CC3CC1CC(CCOO)(C3)C2
InChIInChI=1S/C12H18O3/c13-11-9-3-8-4-10(11)7-12(5-8,6-9)1-2-15-14/h8-10,14H,1-7H2
InChIKeyQKOBAXAWOOAIDA-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-hydroperoxyethyl)adamantan-2-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

2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
CID 138600715
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one
CID 170110105
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
2-(1-adamantyl)ethyl 2-chloroacetate
CID 585346
carbonic acid;1-(2-ethoxyethyl)adamantane
CID 70179289
4-O-[2-(1-adamantyl)ethyl] 1-O-propyl (E)-but-2-enedioate
CID 91715223
2-(1-adamantyl)ethoxymethanedithioic acid
CID 71681530
(4-oxo-1-adamantyl) formate
CID 91330974
2-(1-adamantyl)ethoxymethyl acetate
CID 118688895
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
CID 164747378
(1R,3S)-5-azidoadamantan-2-one
CID 10845394

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroperoxyethyl)adamantan-2-one?
The IUPAC name of 5-(2-hydroperoxyethyl)adamantan-2-one (CID 89082879) is 5-(2-hydroperoxyethyl)adamantan-2-one.
What is the SMILES notation for 5-(2-hydroperoxyethyl)adamantan-2-one?
The canonical SMILES for 5-(2-hydroperoxyethyl)adamantan-2-one is O=C1C2CC3CC1CC(CCOO)(C3)C2.
What is the InChIKey of 5-(2-hydroperoxyethyl)adamantan-2-one?
The InChIKey is QKOBAXAWOOAIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-11-9-3-8-4-10(11)7-12(5-8,6-9)1-2-15-14/h8-10,14H,1-7H2.
What are the key properties of 5-(2-hydroperoxyethyl)adamantan-2-one?
5-(2-hydroperoxyethyl)adamantan-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroperoxyethyl)adamantan-2-one is sourced from PubChem (CID 89082879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).