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5-[(1E)-dodec-1-en-1-yl]-2H-1,3-benzodioxole

PubChem CID: 9922008

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Compound Synonyms Pipataline, 5-[(1E)-dodec-1-en-1-yl]-2H-1,3-benzodioxole, 18634-87-2, 5-[(E)-dodec-1-enyl]-1,3-benzodioxole, SCHEMBL5718457, CHEBI:132658, DTXSID501318366
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 18.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Deep Smiles CCCCCCCCCC/C=C/cccccc6)OCO5
Heavy Atom Count 21.0
Classyfire Class Benzodioxoles
Scaffold Graph Node Level C1CCC2OCOC2C1
Isotope Atom Count 0.0
Molecular Complexity 287.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-[(E)-dodec-1-enyl]-1,3-benzodioxole
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 7.9
Gsk 4 400 Rule False
Molecular Formula C19H28O2
Scaffold Graph Node Bond Level c1ccc2c(c1)OCO2
Prediction Swissadme 0.0
Inchi Key CXFWEZQTIXOIEV-VAWYXSNFSA-N
Silicos It Class Poorly soluble
Fcsp3 0.5789473684210527
Logs -6.689
Rotatable Bond Count 10.0
Logd 4.664
Synonyms pipataline
Esol Class Poorly soluble
Functional Groups c/C=C/C, c1cOCO1
Compound Name 5-[(1E)-dodec-1-en-1-yl]-2H-1,3-benzodioxole
Prediction Hob Swissadme 0.0
Exact Mass 288.209
Formal Charge 0.0
Monoisotopic Mass 288.209
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 288.4
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 -6.478000771428572
Inchi InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18-19(15-17)21-16-20-18/h11-15H,2-10,16H2,1H3/b12-11+
Smiles CCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True