Mls003115248
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Basic information
- CAS
55129-60-7- Standard SMILES
CC(=O)Oc1ccc2c(c1)C(=O)CCCCCC(=O)O2- InChIKey
GQIWVSJJJGSNGB-UHFFFAOYSA-N- Molecular formula
- C15H16O5
- Average molar mass
- 276.28 g/mol
- Monoisotopic mass
- 276.09977361
Names & identifiers
- Preferred name
- Mls003115248
- IUPAC
- (2,8-dioxo-4,5,6,7-tetrahydro-3H-1-benzoxecin-10-yl) acetate
- English name
- 2H-1-Benzoxecin-2,8(3H)-dione, 10-(acetyloxy)-4,5,6,7-tetrahydro-
- Molecular formula
- C15H16O5
- Molecular weight
- 276.28
Names & synonyms
55129-60-7MLS003115248DTXSID60311402RefChem:357295DTXCID80262528NSC2429932,8-Dioxo-3,4,5,6,7,8-hexahydro-2H-1-benzoxecin-10-yl acetate(2,8-dioxo-4,5,6,7-tetrahydro-3H-1-benzoxecin-10-yl) acetateCHEMBL1906510Benzoxecin-2,8(3H)-dione der.2H-1-Benzoxecin-2,8(3H)-dione, 10-(acetyloxy)-4,5,6,7-tetrahydro-NSC-242993
Show more names
Essigsaeure-tetradeca-1(10),11,13-trien-12-yl>ester
SMR001830830DB-2502002H-1-Benzoxecin-2, 10-(acetyloxy)-4,5,6,7-tetrahydro-10-(Acetyloxy)-4,5,6,7-tetrahydro-2H-1-benzoxecin-2,8(3h)-dione
Database identifiers
- CAS
55129-60-7- PubChem CID
- 315933
- DTXSID
DTXSID60311402- ChEMBL
CHEMBL1906510
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Melting point
- 130.4 · 130.4-131.9 °C
- Boiling point
- 439.8 · 439.8±44.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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