2-Methyl-4,7-dihydro-2H-1,3-dioxepine-2-carboxylic acid
Basic information
- CAS
725678-34-2- Standard SMILES
CC1(C(=O)O)OCC=CCO1- InChIKey
ULOUOSGMSSOAJL-UHFFFAOYSA-N- Molecular formula
- C7H10O4
- Average molar mass
- 158.15 g/mol
- Monoisotopic mass
- 158.0579088
Names & identifiers
- Preferred name
- 2-Methyl-4,7-dihydro-2H-1,3-dioxepine-2-carboxylic acid
- IUPAC
- 2-methyl-4,7-dihydro-1,3-dioxepine-2-carboxylic acid
- English name
- 1,3-Dioxepin-2-carboxylicacid,4,7-dihydro-2-methyl-(9CI)
- Molecular formula
- C7H10O4
- Molecular weight
- 158.15
Names & synonyms
725678-34-22-Methyl-4,7-dihydro-2H-1,3-dioxepine-2-carboxylic acidDTXSID405077401,3-Dioxepin-2-carboxylic acid, 4,7-dihydro-2-methyl-1,3-Dioxepin-2-carboxylicacid,4,7-dihydro-2-methyl-(9CI)
Database identifiers
- CAS
725678-34-2- PubChem CID
- 12714031
- DTXSID
DTXSID40507740
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 175
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Related reactions
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Compound notes
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