(8Z,11Z)-Heptadecadienal
PubChem CID: 6430322
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| Compound Synonyms | (8Z,11Z)-Heptadecadienal, (8Z,11Z)-heptadeca-8,11-dienal, S77T6FEC3D, (z,z)-8,11-heptadecadienal, cis,cis-8,11-Heptadecadienal, SCHEMBL10616437, CHEBI:177919, JEBIMSVVDVTZIY-HZJYTTRNSA-N, 8,11-Heptadecadienal, (Z,Z)-, (8z,11z)-8,11-heptadecadienal, 56797-42-3, 8,11-Heptadecadienal, (8Z,11Z)-, FEMA NO. 4977, (8Z,11Z)-heptadeca-8,11-dienal- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCCCC/C=CC/C=CCCCCCCC=O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8Z,11Z)-heptadeca-8,11-dienal |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEBIMSVVDVTZIY-HZJYTTRNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.285 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.874 |
| Synonyms | (z,z)-heptadeca-8,11-dienal |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC=O |
| Compound Name | (8Z,11Z)-Heptadecadienal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 250.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.3020412 |
| Inchi | InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6-,10-9- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Eschweilera Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cladocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090609 - 4. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Podocarpus Elongata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all