methyl 2-(methoxymethylidene)butaneperoxoate

C7H12O4 — CID 174786401

IUPACmethyl 2-(methoxymethylidene)butaneperoxoate
SMILESCCC(=COC)C(=O)OOC
InChIInChI=1S/C7H12O4/c1-4-6(5-9-2)7(8)11-10-3/h5H,4H2,1-3H3
InChIKeyZMGYQRUHUDWNEZ-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-(methoxymethylidene)butaneperoxoate

methyl 2-(methoxymethylidene)butaneperoxoate (PubChem CID 174786401) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 2-(methoxymethylidene)butaneperoxoate.

Molecular Properties

Compound Namemethyl 2-(methoxymethylidene)butaneperoxoate
PubChem CID174786401
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 2-(methoxymethylidene)butaneperoxoate
SMILESCCC(=COC)C(=O)OOC
InChIInChI=1S/C7H12O4/c1-4-6(5-9-2)7(8)11-10-3/h5H,4H2,1-3H3
InChIKeyZMGYQRUHUDWNEZ-UHFFFAOYSA-N
XLogP1.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 methyl 2-(methoxymethylidene)butaneperoxoate?
The IUPAC name of methyl 2-(methoxymethylidene)butaneperoxoate (CID 174786401) is methyl 2-(methoxymethylidene)butaneperoxoate.
What is the SMILES notation for methyl 2-(methoxymethylidene)butaneperoxoate?
The canonical SMILES for methyl 2-(methoxymethylidene)butaneperoxoate is CCC(=COC)C(=O)OOC.
What is the InChIKey of methyl 2-(methoxymethylidene)butaneperoxoate?
The InChIKey is ZMGYQRUHUDWNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-6(5-9-2)7(8)11-10-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-(methoxymethylidene)butaneperoxoate?
methyl 2-(methoxymethylidene)butaneperoxoate has a molecular weight of 160.17 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxymethylidene)butaneperoxoate is sourced from PubChem (CID 174786401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).