(E)-13-cyclopent-2-en-1-yltridec-6-enoic acid
PubChem CID: 5282855
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| Compound Synonyms | GORLIC ACID, 502-31-8, (E)-13-cyclopent-2-en-1-yltridec-6-enoic acid, NSC313951, 13-(2-Cyclopenten-1-yl)-6-tridecenoic acid, SCHEMBL3318018, CHEBI:61673, 2-cyclopentene-1-tridecenoic acid, NSC 313951, NSC-313951, 13-Cyclopent-2-enyl-tridec-6-ensaeuren, 13-(2-cyclopenten-1-yl)tridecenoic acid, 13-(2-cyclopentenyl)-6-tridecenoic acid, 13-cyclopent-2-en-1-yltridec-6-enoic acid, Q2823264 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Carbocyclic fatty acids |
| Deep Smiles | OC=O)CCCC/C=C/CCCCCCCCCC=C5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-13-cyclopent-2-en-1-yltridec-6-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O2 |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Inchi Key | XADKGDBMULSEAC-DUXPYHPUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | gorlic acid, gorlic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(=O)O, CC=CC |
| Compound Name | (E)-13-cyclopent-2-en-1-yltridec-6-enoic acid |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)/b4-2+ |
| Smiles | C1CC(C=C1)CCCCCC/C=C/CCCCC(=O)O |
| 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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