2,2,3-Trimethylcyclopent-3-enecarboxylic acid
PubChem CID: 110918
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| Compound Synonyms | 6709-22-4, 2,2,3-Trimethylcyclopent-3-enecarboxylic acid, 2,2,3-trimethylcyclopent-3-ene-1-carboxylic acid, EINECS 229-756-1, DTXSID30871169, ZRVJUIDXQSYDBJ-UHFFFAOYSA-N, NS00047779 |
|---|---|
| Ghose Rule | False |
| 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 |
| Deep Smiles | OC=O)CCC=CC5C)C))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,3-trimethylcyclopent-3-ene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O2 |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Inchi Key | ZRVJUIDXQSYDBJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alpha-campholytic-acid, α-campholytic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=C(C)C |
| Compound Name | 2,2,3-Trimethylcyclopent-3-enecarboxylic acid |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| 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/C9H14O2/c1-6-4-5-7(8(10)11)9(6,2)3/h4,7H,5H2,1-3H3,(H,10,11) |
| Smiles | CC1=CCC(C1(C)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279