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2-(7-Heptadecynyloxy)tetrahydro-2H-pyran

PubChem CID: 543312

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Compound Synonyms 2-(7-Heptadecynyloxy)tetrahydro-2H-pyran, 56599-50-9, 2H-Pyran, 2-(7-heptadecynyloxy)tetrahydro-, ONANHJGDQJCYMD-UHFFFAOYSA-N, DB-250697, 2-(7-Heptadecynyloxy)tetrahydro-2H-pyran #
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 C1CCCCC1
Np Classifier Class Hydrocarbons
Deep Smiles CCCCCCCCCC#CCCCCCCOCCCCCO6
Heavy Atom Count 24.0
Classyfire Class Oxanes
Scaffold Graph Node Level C1CCOCC1
Isotope Atom Count 0.0
Molecular Complexity 325.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-heptadec-7-ynoxyoxane
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Organoheterocyclic compounds
Xlogp 8.0
Gsk 4 400 Rule False
Molecular Formula C22H40O2
Scaffold Graph Node Bond Level C1CCOCC1
Prediction Swissadme 0.0
Inchi Key ONANHJGDQJCYMD-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9090909090909092
Logs -6.579
Rotatable Bond Count 14.0
Logd 4.469
Synonyms 2h-pyran 2-(7-heptadecynyloxy)tetrahydro
Esol Class Poorly soluble
Functional Groups CC#CC, COC(C)OC
Compound Name 2-(7-Heptadecynyloxy)tetrahydro-2H-pyran
Prediction Hob Swissadme 0.0
Exact Mass 336.303
Formal Charge 0.0
Monoisotopic Mass 336.303
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 336.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.074172
Inchi InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-22-19-16-18-21-24-22/h22H,2-9,12-21H2,1H3
Smiles CCCCCCCCCC#CCCCCCCOC1CCCCO1
Nring 1.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Fatty acyls

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  • 57. Outgoing r'ship FOUND_IN to/from Utricularia Reticulata (Plant) Rel Props:Reference:
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