acetyl 2-methylpropaneperoxoate

C6H10O4 — CID 12601440

IUPACacetyl 2-methylpropaneperoxoate
SMILESCC(=O)OOC(=O)C(C)C
InChIInChI=1S/C6H10O4/c1-4(2)6(8)10-9-5(3)7/h4H,1-3H3
InChIKeyPYFPOGNWBCNPEO-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.66
Rot. Bonds1

About acetyl 2-methylpropaneperoxoate

acetyl 2-methylpropaneperoxoate (PubChem CID 12601440) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is acetyl 2-methylpropaneperoxoate.

Molecular Properties

Compound Nameacetyl 2-methylpropaneperoxoate
PubChem CID12601440
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Nameacetyl 2-methylpropaneperoxoate
SMILESCC(=O)OOC(=O)C(C)C
InChIInChI=1S/C6H10O4/c1-4(2)6(8)10-9-5(3)7/h4H,1-3H3
InChIKeyPYFPOGNWBCNPEO-UHFFFAOYSA-N
XLogP0.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.66
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'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-methylpropaneperoxoate?
The IUPAC name of acetyl 2-methylpropaneperoxoate (CID 12601440) is acetyl 2-methylpropaneperoxoate.
What is the SMILES notation for acetyl 2-methylpropaneperoxoate?
The canonical SMILES for acetyl 2-methylpropaneperoxoate is CC(=O)OOC(=O)C(C)C.
What is the InChIKey of acetyl 2-methylpropaneperoxoate?
The InChIKey is PYFPOGNWBCNPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-4(2)6(8)10-9-5(3)7/h4H,1-3H3.
What are the key properties of acetyl 2-methylpropaneperoxoate?
acetyl 2-methylpropaneperoxoate has a molecular weight of 146.14 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-methylpropaneperoxoate is sourced from PubChem (CID 12601440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).