methyl 4-oxopentaneperoxoate

C6H10O4 — CID 172701300

IUPACmethyl 4-oxopentaneperoxoate
SMILESCOOC(=O)CCC(C)=O
InChIInChI=1S/C6H10O4/c1-5(7)3-4-6(8)10-9-2/h3-4H2,1-2H3
InChIKeyCZRNJVBWDCCUAL-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.46
Rot. Bonds4

About methyl 4-oxopentaneperoxoate

methyl 4-oxopentaneperoxoate (PubChem CID 172701300) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methyl 4-oxopentaneperoxoate.

Molecular Properties

Compound Namemethyl 4-oxopentaneperoxoate
PubChem CID172701300
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namemethyl 4-oxopentaneperoxoate
SMILESCOOC(=O)CCC(C)=O
InChIInChI=1S/C6H10O4/c1-5(7)3-4-6(8)10-9-2/h3-4H2,1-2H3
InChIKeyCZRNJVBWDCCUAL-UHFFFAOYSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-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

methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
hexane-2,5-dione
CID 8035
methyl 5-amino-5-oxopentaneperoxoate
CID 143329977
methyl 4-methylpentaneperoxoate
CID 89052097
butane;methyl 3-sulfanylpropaneperoxoate
CID 87339576
2-oxopropyl 4-oxopentanoate
CID 56979422
acetyloxymethyl 4-oxopentanoate
CID 88539026
methyl 5-(dimethylamino)pentaneperoxoate
CID 170358053
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
acetic acid;ethyl 4-oxopentanoate
CID 173361245
calcium;hydride;methyl 2-hydroxyethaneperoxoate
CID 175527433

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxopentaneperoxoate?
The IUPAC name of methyl 4-oxopentaneperoxoate (CID 172701300) is methyl 4-oxopentaneperoxoate.
What is the SMILES notation for methyl 4-oxopentaneperoxoate?
The canonical SMILES for methyl 4-oxopentaneperoxoate is COOC(=O)CCC(C)=O.
What is the InChIKey of methyl 4-oxopentaneperoxoate?
The InChIKey is CZRNJVBWDCCUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-5(7)3-4-6(8)10-9-2/h3-4H2,1-2H3.
What are the key properties of methyl 4-oxopentaneperoxoate?
methyl 4-oxopentaneperoxoate has a molecular weight of 146.14 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxopentaneperoxoate is sourced from PubChem (CID 172701300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).