2,2,3-Trimethylcyclopent-3-ene-1-carbaldehyde
PubChem CID: 6430801
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| Compound Synonyms | 33843-21-9, 2,2,3-TRIMETHYL-3-CYCLOPENTENE-1-ACETALDEHYDE, 2,2,3-trimethylcyclopent-3-ene-1-carbaldehyde, 2,2,3-Trimethylcyclopent-3-ene-1-carboxaldehyde, 2,2,3-trimethylcyclopent-3-enecarbaldehyde, SCHEMBL1043871, DTXSID30424013, KUSHNIVDXXIKCE-UHFFFAOYSA-N |
|---|---|
| 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 | C1CCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | O=CCCC=CC5C)C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,3-trimethylcyclopent-3-ene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUSHNIVDXXIKCE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,2,3-trimethyl-3-cyclopenten-1-acetaldehye |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | 2,2,3-Trimethylcyclopent-3-ene-1-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| 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 |
| Esol | -1.6641019999999995 |
| Inchi | InChI=1S/C9H14O/c1-7-4-5-8(6-10)9(7,2)3/h4,6,8H,5H2,1-3H3 |
| Smiles | CC1=CCC(C1(C)C)C=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 Amomum Villosum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697780 - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Coronarium (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Griffithii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Chrysanthemum Lavandulifolium (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Chrysanthemum Leptophyllum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Chrysanthemum Myconis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Chrysanthemum Pyrethroides (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Chrysanthemum Sinense (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Chrysanthemum Tibeticum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Chrysanthemum Uliginosum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Chrysanthemum X (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Jasminum Chrysanthemum (Plant) Rel Props:Reference: