(8Z)-8-[(2,3-dihydroxyphenyl)methylidene]pentadecan-7-one
PubChem CID: 5320983
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8Z)-8-[(2,3-dihydroxyphenyl)methylidene]pentadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCDZDCGNQNOKEX-ZCXUNETKSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.171 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.47 |
| Compound Name | (8Z)-8-[(2,3-dihydroxyphenyl)methylidene]pentadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9006682 |
| Inchi | InChI=1S/C22H34O3/c1-3-5-7-9-10-13-18(20(23)15-11-8-6-4-2)17-19-14-12-16-21(24)22(19)25/h12,14,16-17,24-25H,3-11,13,15H2,1-2H3/b18-17- |
| Smiles | CCCCCCC/C(=C/C1=C(C(=CC=C1)O)O)/C(=O)CCCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients