3-Caren-10-al
PubChem CID: 572048
Connections displayed (default: 10).
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| Compound Synonyms | 3-Caren-10-al, 14595-13-2, DTXSID40341282, SCHEMBL4096316, DTXCID60292363, 7,7-Dimethylbicyclo[4.1.0]hept-3-ene-3-carbaldehyde # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC2C1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | O=CC=CCCCC6)C3C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | C1=CCC2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUEWWPMRAWHKBO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.273 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.645 |
| Synonyms | 3-caren-10-al |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C=O |
| Compound Name | 3-Caren-10-al |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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 |
| Esol | -1.9905702000000003 |
| Inchi | InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h3,6,8-9H,4-5H2,1-2H3 |
| Smiles | CC1(C2C1CC(=CC2)C=O)C |
| Nring | 2.0 |
| 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 Anastatica Hierochuntica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1504695 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carya Illinoinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1409655 - 5. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813249 - 6. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1287011