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(2e)-7-Phenylhepta-2-en-4,6-diyn-1-yl acetate

PubChem CID: 23274467

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Compound Synonyms MEGxp0_001547, (2e)-7-phenylhepta-2-en-4,6-diyn-1-yl acetate
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Wax monoesters
Deep Smiles CC=O)OC/C=C/C#CC#Ccccccc6
Heavy Atom Count 17.0
Classyfire Class Fatty acyls
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 399.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(E)-7-phenylhept-2-en-4,6-diynyl] acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C15H12O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key JEAKICNMCJBNSA-RUDMXATFSA-N
Silicos It Class Soluble
Fcsp3 0.1333333333333333
Logs -3.688
Rotatable Bond Count 5.0
Logd 3.127
Synonyms ac-(e)-7-phenyl-2-heptene-4,6-diyn-1-ol
Esol Class Soluble
Functional Groups COC(C)=O, cC#CC#C/C=C/C
Compound Name (2e)-7-Phenylhepta-2-en-4,6-diyn-1-yl acetate
Prediction Hob Swissadme 0.0
Exact Mass 224.084
Formal Charge 0.0
Monoisotopic Mass 224.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 224.25
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 -3.737982270588235
Inchi InChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+
Smiles CC(=O)OC/C=C/C#CC#CC1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Fatty esters