acetyl ethaneperoxoate;propan-2-one

C7H12O5 — CID 21225532

IUPACacetyl ethaneperoxoate;propan-2-one
SMILESCC(=O)OOC(C)=O.CC(C)=O
InChIInChI=1S/C4H6O4.C3H6O/c1-3(5)7-8-4(2)6;1-3(2)4/h1-2H3;1-2H3
InChIKeyVKLPRSFOOXGLKX-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.62
Rot. Bonds

About acetyl ethaneperoxoate;propan-2-one

acetyl ethaneperoxoate;propan-2-one (PubChem CID 21225532) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is acetyl ethaneperoxoate;propan-2-one.

Molecular Properties

Compound Nameacetyl ethaneperoxoate;propan-2-one
PubChem CID21225532
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Nameacetyl ethaneperoxoate;propan-2-one
SMILESCC(=O)OOC(C)=O.CC(C)=O
InChIInChI=1S/C4H6O4.C3H6O/c1-3(5)7-8-4(2)6;1-3(2)4/h1-2H3;1-2H3
InChIKeyVKLPRSFOOXGLKX-UHFFFAOYSA-N
XLogP0.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;ethane
CID 91004145
acetyloxyperoxy ethaneperoxoate
CID 171629895
acetyl 2-methylpropaneperoxoate
CID 12601440
λ2-plumbane;methyl ethaneperoxoate
CID 173188596
hydroxy ethaneperoxoate;titanium
CID 88636548
methane;methyl ethaneperoxoate
CID 158693501
acetyl cyanomethaneperoxoate
CID 158175091
bis(acetylperoxy)boranyl ethaneperoxoate
CID 86757842
nickel;tris(propan-2-one)
CID 175333114
argon;propan-2-one
CID 19604749
Silane-acetone
CID 18680436

Frequently Asked Questions

What is the IUPAC name of acetyl ethaneperoxoate;propan-2-one?
The IUPAC name of acetyl ethaneperoxoate;propan-2-one (CID 21225532) is acetyl ethaneperoxoate;propan-2-one.
What is the SMILES notation for acetyl ethaneperoxoate;propan-2-one?
The canonical SMILES for acetyl ethaneperoxoate;propan-2-one is CC(=O)OOC(C)=O.CC(C)=O.
What is the InChIKey of acetyl ethaneperoxoate;propan-2-one?
The InChIKey is VKLPRSFOOXGLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H6O/c1-3(5)7-8-4(2)6;1-3(2)4/h1-2H3;1-2H3.
What are the key properties of acetyl ethaneperoxoate;propan-2-one?
acetyl ethaneperoxoate;propan-2-one has a molecular weight of 176.17 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl ethaneperoxoate;propan-2-one is sourced from PubChem (CID 21225532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).