Ximenynic acid
PubChem CID: 5312688
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| Compound Synonyms | Ximenynic acid, Ximeninic acid, 557-58-4, (E)-Octadec-11-en-9-ynoic acid, Santalbic acid, Xymenynic acid, Agonandoic acid, trans-11-Octadecen-9-ynoic acid, 11-Octadecen-9-ynoic acid, (E)-, UNII-IA0Z48P13W, 11E-octadecen-9-ynoic acid, HYDROR IL, EINECS 209-179-1, NSC 252625, NSC-252625, IA0Z48P13W, XYMENYNIC ACID [WHO-DD], NSC252625, 11-Octadecen-9-ynoic acid, (11E)-, Ximenynate, Ximeninic acid, AldrichCPR, SCHEMBL40759, XYMENYNIC ACID [INCI], 11(E)-Octadecen-9-ynoic acid, CHEMBL1967321, CHEBI:165495, VENIIVIRETXKSV-BQYQJAHWSA-N, DTXSID501317249, LMFA01030560, (11E)-octadec-11-en-9-ynoic acid, FX66713, 11-Octadecen-9-ynoic acid, (E)-(8CI), NS00005230, 11-Octadecen-9-ynoic acid, (E)-(8CI)(9CI), Q27280625 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCC/C=C/C#CCCCCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-octadec-11-en-9-ynoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VENIIVIRETXKSV-BQYQJAHWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.44 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.002 |
| Synonyms | santalbic acid, ximenynic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC#C/C=C/C, CC(=O)O |
| Compound Name | Ximenynic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| 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 | -5.165403199999999 |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+ |
| Smiles | CCCCCC/C=C/C#CCCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Cephalotes (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morchella Esculenta (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pyrularia Edulis (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ximenia Americana (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590