2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid
PubChem CID: 11095026
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 18088-97-6, 2,4,4-trimethylcyclohex-1-ene-1-carboxylic acid, 1-Cyclohexene-1-carboxylic acid, 2,4,4-trimethyl-, 2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid, 2,4,4-trimethylcyclohexene-1-carboxylic Acid, DTXSID50454953, SCHEMBL11356273, DTXCID40405772, YTWWEINCKYNWLW-UHFFFAOYSA-N, TAA08897, AKOS033813818, EN300-227392, 2,4,4-trimethylcyclohex-1-ene-1-carboxylicacid, Z1262512508 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CC=CCCCC6)C)C))))C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 236.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,4-trimethylcyclohexene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | YTWWEINCKYNWLW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | beta-cyclolavendulic acid, cyclolavandulic acid, beta- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C(=O)O |
| Compound Name | 2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-6H2,1-3H3,(H,11,12) |
| Smiles | CC1=C(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 Seseli Diffusum (Plant) Rel Props:Reference:ISBN:9780387706375