2-[(Z,2S)-2-hydroxyheptadec-12-enyl]benzene-1,4-diol
PubChem CID: 156017560
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| Compound Synonyms | CHEMBL4643479 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(Z,2S)-2-hydroxyheptadec-12-enyl]benzene-1,4-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Is Pains | False |
| Molecular Formula | C23H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFLUYDSQMKPXRT-RMUOZIPVSA-N |
| Fcsp3 | 0.6521739130434783 |
| Rotatable Bond Count | 15.0 |
| Compound Name | 2-[(Z,2S)-2-hydroxyheptadec-12-enyl]benzene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.100704030769229 |
| Inchi | InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)18-20-19-22(25)16-17-23(20)26/h5-6,16-17,19,21,24-26H,2-4,7-15,18H2,1H3/b6-5-/t21-/m0/s1 |
| Smiles | CCCC/C=C\CCCCCCCCC[C@@H](CC1=C(C=CC(=C1)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Choerospondias Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients