3-(Ethoxymethyl)-2,3-dihydro-5H-1,4-benzodioxepin-5-one

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Basic information

CAS: 22891-60-7
Standard SMILES: CCOCC1COc2ccccc2C(=O)O1
InChIKey: SZUGSSXTTCVUAY-UHFFFAOYSA-N
Molecular formula: C12H14O4
Average molar mass: 222.24 g/mol
Monoisotopic mass: 222.08920892

Names & identifiers

Preferred name: 3-(Ethoxymethyl)-2,3-dihydro-5H-1,4-benzodioxepin-5-one
IUPAC: 3-(ethoxymethyl)-2,3-dihydro-1,4-benzodioxepin-5-one

Names & synonyms

22891-60-73-(ethoxymethyl)-2,3-dihydro-5h-1,4-benzodioxepin-5-oneDTXSID50945573RefChem:1067140DTXCID301373885BRN 14292022,3-Dihydro-3-(ethoxymethyl)-5H-1,4-benzodioxepin-5-one5H-1,4-Benzodioxepin-5-one, 2,3-dihydro-3-(ethoxymethyl)-

Database identifiers

CAS: 22891-60-7
PubChem CID: 211317
DTXSID: DTXSID50945573

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 241

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Compound notes

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