4-methylperoxybutan-2-one

C5H10O3 — CID 20686661

IUPAC4-methylperoxybutan-2-one
SMILESCOOCCC(C)=O
InChIInChI=1S/C5H10O3/c1-5(6)3-4-8-7-2/h3-4H2,1-2H3
InChIKeyRVQQSUHIYSMKCB-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.54
Rot. Bonds4

About 4-methylperoxybutan-2-one

4-methylperoxybutan-2-one (PubChem CID 20686661) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 4-methylperoxybutan-2-one.

Molecular Properties

Compound Name4-methylperoxybutan-2-one
PubChem CID20686661
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name4-methylperoxybutan-2-one
SMILESCOOCCC(C)=O
InChIInChI=1S/C5H10O3/c1-5(6)3-4-8-7-2/h3-4H2,1-2H3
InChIKeyRVQQSUHIYSMKCB-UHFFFAOYSA-N
XLogP0.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-one
CID 71329199
4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 153276611
4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]butan-2-one
CID 59109167
4-[2-(2-ethoxyethoxy)ethoxy]butan-2-one
CID 90132734
hexane-2,5-dione
CID 8035
3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 146640391
3-methylperoxy-1-pyrrolidin-1-ylpropan-1-one
CID 88902990
7-methylperoxyheptanoic acid
CID 156663911
methyl 4-oxopentaneperoxoate
CID 172701300
4-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 170145054
4-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 90086925
4-[2-[2-(methylamino)ethoxy]ethoxy]butan-2-one
CID 59450621

Frequently Asked Questions

What is the IUPAC name of 4-methylperoxybutan-2-one?
The IUPAC name of 4-methylperoxybutan-2-one (CID 20686661) is 4-methylperoxybutan-2-one.
What is the SMILES notation for 4-methylperoxybutan-2-one?
The canonical SMILES for 4-methylperoxybutan-2-one is COOCCC(C)=O.
What is the InChIKey of 4-methylperoxybutan-2-one?
The InChIKey is RVQQSUHIYSMKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-5(6)3-4-8-7-2/h3-4H2,1-2H3.
What are the key properties of 4-methylperoxybutan-2-one?
4-methylperoxybutan-2-one has a molecular weight of 118.13 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylperoxybutan-2-one is sourced from PubChem (CID 20686661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).