1,8,11-Heptadecatriene, (Z,Z)-
PubChem CID: 5352709
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| Compound Synonyms | Dihydroaplotaxene, (Z,Z)-Heptadeca-1,8,11-triene, 56134-03-3, 1,8,11-Heptadecatriene, (Z,Z)-, (Z,Z)-1,8,11-Heptadecatriene, Dihydro-aplotaxene, EINECS 260-005-0, (8Z,11Z)-heptadeca-1,8,11-triene, 1E,8Z,11Z-heptadecatriene, CHEBI:230389, DTXSID101015918, NS00055008, Q67879839 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCC/C=CC/C=CCCCCCC=C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | (z,z)-1,8,11-heptadecatriene is a member of the class of compounds known as alkatrienes. Alkatrienes are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds (z,z)-1,8,11-heptadecatriene can be found in burdock and safflower, which makes (z,z)-1,8,11-heptadecatriene a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Olefins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8Z,11Z)-heptadeca-1,8,11-triene |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 7.3 |
| Superclass | Hydrocarbons |
| Subclass | Olefins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFZBIINLEPBMDY-NERFDCTISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.458 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.587 |
| Synonyms | (Z,Z)-Heptadeca-1,8,11-triene, 1,8,11-Heptadecatriene, (Z,Z)-, DIHYDROAPLOTAXENE, dihydroaplotaxene |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, C=CC |
| Compound Name | 1,8,11-Heptadecatriene, (Z,Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 234.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.094147399999999 |
| Inchi | InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,12,14-15,17H,1,4-11,13,16H2,2H3/b14-12-,17-15- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCC=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Alkatrienes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1135 - 4. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Reference:ISBN:9788171360536