3-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID: 269494
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| Compound Synonyms | 6-Methylbicyclo[2.2.1]hept-2-ene-5-carboxylic acid, 53624-84-3, 4397-23-3, 3-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid, SCHEMBL352543, DTXSID90963155, SSVKYZDOIWXDIO-UHFFFAOYSA-N, NSC110658, NSC167492, NSC167991, NSC167999, NSC-110658, NSC-167492, NSC-167991, NSC-167999, DS-005937, 3-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid #, 4397-24-4 |
|---|---|
| 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 | C1CC2CCC1C2 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC=O)CCC=CCC6C))C5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCC1C2 |
| Inchi Key | SSVKYZDOIWXDIO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6-methylbicyclo[2.2.1]hept-2-ene-5-carboxylic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=CC |
| Compound Name | 3-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h2-3,5-8H,4H2,1H3,(H,10,11) |
| Smiles | CC1C2CC(C1C(=O)O)C=C2 |
| 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 Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232609