4-Acetylcyclohexene-1-carboxylic acid
PubChem CID: 13615622
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| 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 | C1CCCCC1 |
| Deep Smiles | CC=O)CCCC=CC6))C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-acetylcyclohexene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | DQVATXXIOFDAPC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-acetylcyclohex-1-ene-1-carboxylic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=C(C)C(=O)O |
| Compound Name | 4-Acetylcyclohexene-1-carboxylic acid |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h4,7H,2-3,5H2,1H3,(H,11,12) |
| Smiles | CC(=O)C1CCC(=CC1)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788171360536