8a-Isopropyl-3-methyl-1,2,4,5,8,8a-hexahydroazulene-6-carbaldehyde
PubChem CID: 527167
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| Compound Synonyms | 1,7-Cyclogermacra-1(10),4-dien-15-al, MWDZEHCTRAXXDY-UHFFFAOYSA-N, 8a-Isopropyl-3-methyl-1,2,4,5,8,8a-hexahydroazulene-6-carbaldehyde, 6-Azulenecarboxaldehyde, 2,3,3a,4,7,8-hexahydro-1-methyl-3a-(1-methylethyl)- |
|---|---|
| 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | O=CC=CCCC=CC)CC5)))CC7)))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-8a-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CCC2CCC=C2CC1 |
| Inchi Key | MWDZEHCTRAXXDY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,7-cyclogermacra-1(10)4-dien-15-al |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C=O |
| Compound Name | 8a-Isopropyl-3-methyl-1,2,4,5,8,8a-hexahydroazulene-6-carbaldehyde |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11(2)15-8-6-12(3)14(15)5-4-13(10-16)7-9-15/h7,10-11H,4-6,8-9H2,1-3H3 |
| Smiles | CC1=C2CCC(=CCC2(CC1)C(C)C)C=O |
| 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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536