Photocitral B
PubChem CID: 296248
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| Compound Synonyms | Photocitral B, DTXSID80304538, 6040-45-5, NSC166191, DTXCID60255670, NSC-166191 |
|---|---|
| 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 | C1CC2CC1C2 |
| Np Classifier Class | Camphane monoterpenoids, Carane monoterpenoids |
| Deep Smiles | O=CCCCCC5C5C)C))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CC2CC1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1CC2CC1C2 |
| Inchi Key | AGTSNXAZDKAPHU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | photocitral b |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | Photocitral B |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(7)6-11/h6-8H,4-5H2,1-3H3 |
| Smiles | CC1(C2CCC1(C2C=O)C)C |
| 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 Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700698 - 2. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700770 - 3. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128