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1,8,11,14-Heptadecatetraene, (Z,Z,Z)-

PubChem CID: 5352710

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Compound Synonyms Aplotaxene, 10482-53-8, 1,8,11,14-Heptadecatetraene, (Z,Z,Z)-, (8Z,11Z,14Z)-heptadeca-1,8,11,14-tetraene, (Z,Z,Z)-Heptadeca-1,8,11,14-tetraene, (Z,Z,Z)-1,8,11,14-Heptadecatetraene, EINECS 233-984-7, CHEBI:81167, DTXSID801318527, 1E,8Z,11Z,14Z-heptadecatetraene, DB-237023, NS00087295, C17535, Q27155122
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 C=CCCCCC/C=CC/C=CC/C=CCC
Heavy Atom Count 17.0
Classyfire Class Unsaturated hydrocarbons
Description (z,z,z)-1,8,11,14-heptadecatetraene, also known as heptadeca-1,8,11,14-tetraene or aplotaxene, is a member of the class of compounds known as alkatetraenes. Alkatetraenes are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds (z,z,z)-1,8,11,14-heptadecatetraene can be found in safflower, which makes (z,z,z)-1,8,11,14-heptadecatetraene a potential biomarker for the consumption of this food product.
Classyfire Subclass Olefins
Isotope Atom Count 0.0
Molecular Complexity 230.0
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,14Z)-heptadeca-1,8,11,14-tetraene
Prediction Hob 1.0
Class Unsaturated hydrocarbons
Veber Rule False
Classyfire Superclass Hydrocarbons
Xlogp 6.6
Superclass Hydrocarbons
Subclass Olefins
Gsk 4 400 Rule False
Molecular Formula C17H28
Prediction Swissadme 0.0
Inchi Key JXRNMQDTJAQLAQ-UTZXOHNXSA-N
Silicos It Class Moderately soluble
Fcsp3 0.5294117647058824
Logs -4.388
Rotatable Bond Count 11.0
Logd 3.309
Synonyms (Z,Z,Z)-Heptadeca-1,8,11,14-tetraene, 1,8,11,14-Heptadecatetraene, (Z,Z,Z)-, Heptadeca-1,8,11,14-tetraene, Aplotaxene, (z,z,z) 1,8,11,14-heptadecatetraene, (z,z,z)1,8,11,14-heptadecatetraene
Esol Class Soluble
Functional Groups C/C=CC, C=CC
Compound Name 1,8,11,14-Heptadecatetraene, (Z,Z,Z)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 232.219
Formal Charge 0.0
Monoisotopic Mass 232.219
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 232.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -4.712948199999999
Inchi InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6-,14-12-,17-15-
Smiles CC/C=C\C/C=C\C/C=C\CCCCCC=C
Nring 4.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 3.0
Egan Rule True
Taxonomy Direct Parent Alkatetraenes
Np Classifier Superclass Fatty acyls