alpha-Campholene acetate
PubChem CID: 61270
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | alpha-Campholene acetate, 1727-68-0, .alpha.-Campholenyl acetate, 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate, 2,2,3-Trimethylcyclopent-3-ene-1-ethyl acetate, 2,2,3-Trimethyl-3-cyclopentene-1-ethanol acetate, 2-(2,2,3-Trimethyl-3-cyclopentenyl)ethyl acetate, 3-Cyclopentene-1-ethanol, 2,2,3-trimethyl-, acetate, (R)-2,2,3-Trimethylcyclopent-3-ene-1-ethyl acetate, 1-Acetoxy-2-(2,2,3-trimethyl-3-cyclopentenyl)ethane, EINECS 217-041-7, alpha-Campholenyl acetate, Campholenyl acetate, alpha-, SCHEMBL8804297, DTXSID60862742, CHEBI:172065, HBRWKAJTMKFEQR-UHFFFAOYSA-N, EINECS 257-952-7, NS00048392, 3-Cyclopentene-1-ethanol, 2,2,3-trimethyl-, acetate, (theta)- |
|---|---|
| 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 | C1CCCC1 |
| Deep Smiles | CC=O)OCCCCC=CC5C)C))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Inchi Key | HBRWKAJTMKFEQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-Acetoxy-2-(2,2,3-trimethyl-3-cyclopentenyl)ethane, 2-(2,2,3-Trimethyl-3-cyclopentenyl)ethyl acetate, 2,2,3-Trimethyl-3-cyclopentene-1-ethanol acetate, 2,2,3-Trimethylcyclopent-3-ene-1-ethyl acetate, 3-Cyclopentene-1-ethanol, 2,2,3-trimethyl-, acetate, Campholene acetate, Campholenyl acetate, alpha-, a-Campholene acetate, a-Campholene acetic acid, alpha-Campholene acetic acid, Α-campholene acetate, Α-campholene acetic acid, alpha-Campholenyl acetate, 2-(2,2,3-Trimethylcyclopent-3-en-1-yl)ethyl acetic acid, α-campholenyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | alpha-Campholene acetate |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3 |
| Smiles | CC1=CCC(C1(C)C)CCOC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Monocyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1527