(2Z,6Z,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-one
PubChem CID: 6452183
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| 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 | CC1CCCCCCCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/CC/C=CC=O)[C@@H]CC%10))CC)C)))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2Z,6Z,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC=CCCC1 |
| Inchi Key | RESNWHKKMVJDFA-AWOVNWSUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | acoragermacrone |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC(C)=O, C/C=C(C)C |
| Compound Name | (2Z,6Z,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-one |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6-,13-10-/t14-/m0/s1 |
| Smiles | C/C/1=C/CC/C(=C\C(=O)[C@@H](CC1)C(C)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163