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2-Heptadecenoic acid

PubChem CID: 5282747

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Compound Synonyms 2-heptadecenoic acid, (E)-heptadec-2-enoic acid, 26265-99-6, 2-heptadecylenic acid, C17:1n-15, HEPTADECENOICACID, trans-2-heptadecenoic acid, (E)-2-heptadecenoic acid, trans-heptadec-2-enoic acid, (2E)-2-heptadecenoic acid, (2E)-heptadec-2-enoic acid, HEPTADEC-2-ENOIC ACID, SCHEMBL258102, CHEBI:79000, LMFA01030059
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Unsaturated fatty acids
Deep Smiles CCCCCCCCCCCCCC/C=C/C=O)O
Heavy Atom Count 19.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 221.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-heptadec-2-enoic acid
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.5
Gsk 4 400 Rule False
Molecular Formula C17H32O2
Prediction Swissadme 0.0
Inchi Key GEHPRJRWZDWFBJ-FOCLMDBBSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8235294117647058
Logs -5.084
Rotatable Bond Count 14.0
Logd 3.385
Synonyms heptadecenoic acid
Esol Class Moderately soluble
Functional Groups C/C=C/C(=O)O
Compound Name 2-Heptadecenoic acid
Prediction Hob Swissadme 0.0
Exact Mass 268.24
Formal Charge 0.0
Monoisotopic Mass 268.24
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 268.4
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 -5.3305342
Inchi InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/b16-15+
Smiles CCCCCCCCCCCCCC/C=C/C(=O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Fatty Acids and Conjugates

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  • 33. Outgoing r'ship FOUND_IN to/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all
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  • 39. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Reference:ISBN:9788185042145
  • 40. Outgoing r'ship FOUND_IN to/from Stephania Longa (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
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  • 63. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
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