2-Caren-10-al
PubChem CID: 556516
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| Compound Synonyms | 2-Caren-10-al, 247911-68-8, SCHEMBL1071566, RAHRTJHAYXOITA-UHFFFAOYSA-N, 7,7-Dimethylbicyclo[4.1.0]hept-2-ene-3-carbaldehyde #, Bicyclo[4.1.0]hept-2-ene-3-carboxaldehyde,7,7-dimethyl-(9ci) |
|---|---|
| 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 | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethylbicyclo[4.1.0]hept-2-ene-3-carbaldehyde |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | C1=CC2CC2CC1 |
| Inchi Key | RAHRTJHAYXOITA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-caren-10-al |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=O |
| Compound Name | 2-Caren-10-al |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h5-6,8-9H,3-4H2,1-2H3 |
| Smiles | CC1(C2C1C=C(CC2)C=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1287011 - 4. Outgoing r'ship
FOUND_INto/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509023 - 5. Outgoing r'ship
FOUND_INto/from Cymbopogon Schoenanthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2019.1612790 - 6. Outgoing r'ship
FOUND_INto/from Rotheca Serrata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1449669