2-Pentadecenoic acid
PubChem CID: 5282742
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| Compound Synonyms | 2-pentadecenoic acid, Pentadecenoic acid, (E)-pentadec-2-enoic acid, C15:1n-13, trans-2-pentadecenoic acid, (2E)-pentadec-2-enoic acid, SCHEMBL258380, CHEBI:78992, LMFA01030052 |
|---|---|
| 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 | Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCCC/C=C/C=O)O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-pentadec-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOGWBMWOBRRKCD-BUHFOSPRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8 |
| Logs | -4.35 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.131 |
| Synonyms | pentadecenoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(=O)O |
| Compound Name | 2-Pentadecenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.38 |
| 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 | -5.4209498 |
| Inchi | InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/b14-13+ |
| Smiles | CCCCCCCCCCCC/C=C/C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699008 - 2. Outgoing r'ship
FOUND_INto/from Dolichos Lablab (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ilex Aquifolium (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9770972795006