4-Oxobedfordiaic acid
PubChem CID: 14633036
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| Compound Synonyms | 4-Oxobedfordiaic acid, 68799-38-2, 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid, 2-((1R,5S)-5-Methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl)acrylic acid, starbld0007367, HY-N2643, AKOS032962216, FS-8961, DA-49755, CS-0023061, (1R,5S)-5-Methyl--methylene-4-(3-oxobutyl)-3-cycloheptene-1-acetic acid, 3-Cycloheptene-1-acetic acid, 5-methyl--methylene-4-(3-oxobutyl)-, (1R-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=O)CCC=CC[C@@H]CC[C@@H]7C))))C=C)C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C1=CCCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIQIMYXBAQAIAT-IINYFYTJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.6 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.328 |
| Synonyms | 4-oxo-bedfordia acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)O, CC(C)=O, CC=C(C)C |
| Compound Name | 4-Oxobedfordiaic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5947459999999998 |
| Inchi | InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients