3-oxopentanoyl 3-oxopentaneperoxoate

C10H14O6 — CID 175002587

IUPAC3-oxopentanoyl 3-oxopentaneperoxoate
SMILESCCC(=O)CC(=O)OOC(=O)CC(=O)CC
InChIInChI=1S/C10H14O6/c1-3-7(11)5-9(13)15-16-10(14)6-8(12)4-2/h3-6H2,1-2H3
InChIKeyCSZOBGZVIWLQHG-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.73
Rot. Bonds6

About 3-oxopentanoyl 3-oxopentaneperoxoate

3-oxopentanoyl 3-oxopentaneperoxoate (PubChem CID 175002587) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-oxopentanoyl 3-oxopentaneperoxoate.

Molecular Properties

Compound Name3-oxopentanoyl 3-oxopentaneperoxoate
PubChem CID175002587
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name3-oxopentanoyl 3-oxopentaneperoxoate
SMILESCCC(=O)CC(=O)OOC(=O)CC(=O)CC
InChIInChI=1S/C10H14O6/c1-3-7(11)5-9(13)15-16-10(14)6-8(12)4-2/h3-6H2,1-2H3
InChIKeyCSZOBGZVIWLQHG-UHFFFAOYSA-N
XLogP0.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-oxopentanoyl 3-oxopentaneperoxoate 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

hexane-2,4-dione;platinum
CID 161447923
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
3,5,7-trioxononanoic acid
CID 71399755
heptane-3,5-dione;bis(hexan-3-one)
CID 161435839
1-chlorohexane-2,4-dione
CID 11084040
cyclohexyl 3,5-dioxoheptanoate
CID 139634399
[didodecyl(3-oxopentanoyloxy)stannyl] 3-oxopentanoate
CID 139889435
methyl 4-ethoxy-3-oxobutanoate
CID 54303951
propanoyl (113C)propanoate
CID 91179573
1-(hydroxymethoxy)butan-2-one
CID 57142779

Frequently Asked Questions

What is the IUPAC name of 3-oxopentanoyl 3-oxopentaneperoxoate?
The IUPAC name of 3-oxopentanoyl 3-oxopentaneperoxoate (CID 175002587) is 3-oxopentanoyl 3-oxopentaneperoxoate.
What is the SMILES notation for 3-oxopentanoyl 3-oxopentaneperoxoate?
The canonical SMILES for 3-oxopentanoyl 3-oxopentaneperoxoate is CCC(=O)CC(=O)OOC(=O)CC(=O)CC.
What is the InChIKey of 3-oxopentanoyl 3-oxopentaneperoxoate?
The InChIKey is CSZOBGZVIWLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-7(11)5-9(13)15-16-10(14)6-8(12)4-2/h3-6H2,1-2H3.
What are the key properties of 3-oxopentanoyl 3-oxopentaneperoxoate?
3-oxopentanoyl 3-oxopentaneperoxoate has a molecular weight of 230.22 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopentanoyl 3-oxopentaneperoxoate is sourced from PubChem (CID 175002587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).