2-Cyclopentene-1-tridecanoic acid
PubChem CID: 12302887
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| Compound Synonyms | chaulmoogric acid, CHEMBL5402473, 13-[(1R)-cyclopent-2-en-1-yl]tridecanoic acid, 13R-(2-cyclopentenyl)-tridecanoic acid, 2-Cyclopentene-1-tridecanoic acid, 13-(cyclopent-2-enyl)-n-tridecanoic acid, 13-(2-cyclopenten-1-yl)tridecanoic acid, (+)-Chaulmoograsauere, (R)-chaulmoogric acid, acido (R)-chaulmogrico, acide (R)-chaulmoogrique, SCHEMBL560850, CHEBI:61389, BDBM50618394, LMFA01140017, (R)-2-Cyclopentene-1-tridecanoic acid, 13-(R)-Cyclopent-2-enyl-tridecansaeure, 13-(R)-cyclopent-2-enyl-tridecanoic acid, 13-[(R)-Cyclopent-2-enyl]-tridecansauere, 13-[(R)-cyclopent-2-enyl]-tridecanoic acid, (R)-13-(cyclopent-2-en-1-yl)tridecanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Carbocyclic fatty acids |
| Deep Smiles | OC=O)CCCCCCCCCCCC[C@H]C=CCC5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 13-[(1R)-cyclopent-2-en-1-yl]tridecanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O2 |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMVQWNRDPAAMJB-KRWDZBQOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.298 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.499 |
| Synonyms | chaulmoogric, chaulmoogric acid, chaulmoogric-acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=CC |
| Compound Name | 2-Cyclopentene-1-tridecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.0254528 |
| Inchi | InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1 |
| Smiles | C1C[C@H](C=C1)CCCCCCCCCCCCC(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Hydnocarpus Alpina (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Hydnocarpus Anthelminthica (Plant) Rel Props:Reference:ISBN:9788172361266 - 3. Outgoing r'ship
FOUND_INto/from Hydnocarpus Kurzii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightianus (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Jateorhiza Palmata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all