3-methoxy-5-[(Z)-pentadec-10-enyl]phenol
PubChem CID: 10969651
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| Compound Synonyms | Belamcandol B, 137786-94-8, 3-methoxy-5-[(Z)-pentadec-10-enyl]phenol, 5-Methoxy-3-[(Z)-10-pentadecen-1-yl]phenol, (Z)-3-Methoxy-5-(pentadec-10-en-1-yl)phenol, Belamcandol B (contains up to 20% trans isomer), 3-Methoxy-5-(10Z)-10-pentadecen-1-yl-phenol, (Z)-3-Methoxy-5-(10-pentadecenyl)phenol, 3-Methoxy-5-(10Z)-10-pentadecenylphenol, , (Z)-3-Methoxy-5-(10-pentadecenyl)phenol, 3-Methoxy-5-(10Z)-10-pentadecen-1-yl-phenol, 3-Methoxy-5-[(10Z)-pentadec-10-en-1-yl]phenol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCC/C=CCCCCCCCCCcccO)ccc6)OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-5-[(Z)-pentadec-10-enyl]phenol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H36O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKOPRUNFJQCUCF-SREVYHEPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.663 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.82 |
| Synonyms | 1-o-methyl-5-[(z)-10'-pentadecenyl] resorcinol (belamcandol b), belamcandol b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, cO, cOC |
| Compound Name | 3-methoxy-5-[(Z)-pentadec-10-enyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 332.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.479873599999999 |
| Inchi | InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h6-7,17-19,23H,3-5,8-16H2,1-2H3/b7-6- |
| Smiles | CCCC/C=C\CCCCCCCCCC1=CC(=CC(=C1)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Belamcanda Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all