Cycloisolongifolene, 8,9-dehydro-9-formyl-
PubChem CID: 615367
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| Compound Synonyms | Cycloisolongifolene, 8,9-dehydro-9-formyl-, HXODQHBECCCMFP-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CC4CC2C3(C1)C4 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | O=CC=CCCCC6)C)C))C3CCC6C)C))C5 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CC4CC2C3(C1)C4 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5,11,11-tetramethyltetracyclo[6.2.1.01,6.06,10]undec-2-ene-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O |
| Scaffold Graph Node Bond Level | C1=CC23CC4CC2C3(CC1)C4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXODQHBECCCMFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Logs | -5.506 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.963 |
| Synonyms | 8,9-dehydro-9-formyl-cycloisolongifolene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=O |
| Compound Name | Cycloisolongifolene, 8,9-dehydro-9-formyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 230.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5772762 |
| Inchi | InChI=1S/C16H22O/c1-13(2)6-10(9-17)7-16-12-5-11(14(16,3)4)8-15(12,13)16/h7,9,11-12H,5-6,8H2,1-4H3 |
| Smiles | CC1(CC(=CC23C14C2CC(C4)C3(C)C)C=O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.3390/molecules16064884 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1250677 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all