Phenyl (4Z)-5,9-dimethyl-4,8-decadienoate
PubChem CID: 91694682
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| Compound Synonyms | Neryl phenylacetate, PCXFODQCJDGIDX-WJDWOHSUSA-N, Phenyl (4Z)-5,9-dimethyl-4,8-decadienoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=COcccccc6)))))))CC/C=CCCC=CC)C)))))/C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | phenyl (4Z)-5,9-dimethyldeca-4,8-dienoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCXFODQCJDGIDX-WJDWOHSUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3888888888888889 |
| Logs | -5.233 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.162 |
| Synonyms | neryl phenylacetate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, cOC(C)=O |
| Compound Name | Phenyl (4Z)-5,9-dimethyl-4,8-decadienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 272.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.6437056 |
| Inchi | InChI=1S/C18H24O2/c1-15(2)9-7-10-16(3)11-8-14-18(19)20-17-12-5-4-6-13-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-11- |
| Smiles | CC(=CCC/C(=C\CCC(=O)OC1=CC=CC=C1)/C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617