(8E)-1-oxacycloheptadec-8-en-2-one
PubChem CID: 5317881
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| Compound Synonyms | Ambrettolide, (8E)-1-oxacycloheptadec-8-en-2-one, Spectrum5_001799, BSPBio_002562, SCHEMBL1539180 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E)-1-oxacycloheptadec-8-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C16H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVIPUOMWGQAOIT-DUXPYHPUSA-N |
| Fcsp3 | 0.8125 |
| Logs | -6.01 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.127 |
| Compound Name | (8E)-1-oxacycloheptadec-8-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.882467599999999 |
| Inchi | InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2+ |
| Smiles | C1CCCCOC(=O)CCCCC/C=C/CCC1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Source_db:cmaup_ingredients