(S,Z)-2-Isopropyl-5-methyl-9-methylenecyclodec-5-en-1-one
PubChem CID: 12305705
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| Compound Synonyms | Preisocalamendiol, 25645-19-6, (S,Z)-2-Isopropyl-5-methyl-9-methylenecyclodec-5-en-1-one, (2S,5E)-5-Methyl-9-methylene-2-isopropyl-5-cyclodecen-1-one, starbld0002333, CHEBI:168606, AKOS032948771, Q67880060, (2S,5Z)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one |
|---|---|
| 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 | CC1CCCCCCCC(C)C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C=CCC/C=C/C)CC[C@H]C=O)C%10))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCC(O)C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S,5Z)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCC=CCCCC(=O)C1 |
| Inchi Key | QTFJNWQFKJITEE-ZDWRTJATSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | preisocalamendiol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C=C(C)C, CC(C)=O |
| Compound Name | (S,Z)-2-Isopropyl-5-methyl-9-methylenecyclodec-5-en-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 | 1.0 |
| 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/h6,11,14H,4-5,7-10H2,1-3H3/b12-6-/t14-/m0/s1 |
| Smiles | C/C/1=C/CCC(=C)CC(=O)[C@@H](CC1)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712254