Cyclobutaneacetic acid, 3-acetyl-2,2-dimethyl-, (1R,3R)-rel-
PubChem CID: 719233
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| Compound Synonyms | cis-Pinonic acid, 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetic acid, 61826-55-9, Cyclobutaneacetic acid, 3-acetyl-2,2-dimethyl-, (1R,3R)-rel-, 52305-34-7, 2-((1R,3R)-3-acetyl-2,2-dimethylcyclobutyl)acetic acid, cis-3-Acetyl-2,2-dimethylcyclobutaneacetic acid, NSC 29469, [(1r,3r)-3-acetyl-2,2-dimethylcyclobutyl]acetic acid, cis-Pinonic acid, 98%, 2-((1S,3S)-3-Acetyl-2,2-dimethylcyclobutyl)-acetic acid, (1R,3R)-cis-Pinonic acid, SCHEMBL4905394, DTXSID401025768, AKOS026726682, AT41694, AS-71105, CS-0227262, EN300-134503, (3-Acetyl-2,2-dimethylcyclobutyl)acetic acid #, cis-3-acetyl-2,2-dimethyl-cyclobutylethanoic acid, EN300-20812202, (1R)-3, A-Acetyl-2,2-dimethylcyclobutane-1, A-acetic acid, rac-2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetic acid, rel-2-((1R,3R)-3-Acetyl-2,2-dimethylcyclobutyl)acetic acid, rel-2-((1R,3R)-3-Acetyl-2,2-dimethylcyclobutyl)aceticacid, (1R,3R)-rel-3-acetyl-2,2-dimethyl-cyclobutaneacetic acid, (+/-)-cis-Pinonic acid, DL-cis-Pinonic acid |
|---|---|
| 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 | C1CCC1 |
| Deep Smiles | OC=O)C[C@H]C[C@H]C4C)C))C=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 243.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O3 |
| Scaffold Graph Node Bond Level | C1CCC1 |
| Inchi Key | SIZDUQQDBXJXLQ-SFYZADRCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cis-pinonic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC(C)=O |
| Compound Name | Cyclobutaneacetic acid, 3-acetyl-2,2-dimethyl-, (1R,3R)-rel- |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| 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 |
| Inchi | InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+/m1/s1 |
| Smiles | CC(=O)[C@@H]1C[C@@H](C1(C)C)CC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084