1-Cyclohexen-1-ol, 2,6-dimethyl-, acetate
PubChem CID: 580935
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| Compound Synonyms | 6203-89-0, 1-Cyclohexen-1-ol, 2,6-dimethyl-, acetate, Acetic acid 2,6-dimethyl-1-cyclohexenyl ester, KYCWEGRYYVNZLT-UHFFFAOYSA-N, 2,6-Dimethyl-1-cyclohexen-1-yl acetate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CC=O)OC=CC)CCCC6C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,6-dimethylcyclohexen-1-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | KYCWEGRYYVNZLT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-cyclohexen-1-ol, 2,6-dimethyl-,acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC(C)=C(C)C |
| Compound Name | 1-Cyclohexen-1-ol, 2,6-dimethyl-, acetate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-7-5-4-6-8(2)10(7)12-9(3)11/h7H,4-6H2,1-3H3 |
| Smiles | CC1CCCC(=C1OC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385