1-Formyl-2,2-dimethyl-3-trans-(3-methyl-but-2-enyl)-6-methylidene-cyclohexane
PubChem CID: 21681001
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| Compound Synonyms | IZQBEEISLWNFIO-KBPBESRZSA-N, 2,2-Dimethyl-3-(3-methyl-2-butenyl)-6-methylenecyclohexanecarbaldehyde #, 1-Formyl-2,2-dimethyl-3-trans-(3-methyl-but-2-enyl)-6-methylidene-cyclohexane |
|---|---|
| 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 | CC1CCCCC1 |
| Deep Smiles | O=C[C@H]C=C)CC[C@@H]C6C)C))CC=CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | IZQBEEISLWNFIO-KBPBESRZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-formyl-2,2-dimethyl-3-trans-(3-methyl-but-2-enyl)-6-methylidene-cyclohexane |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CC=O |
| Compound Name | 1-Formyl-2,2-dimethyl-3-trans-(3-methyl-but-2-enyl)-6-methylidene-cyclohexane |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-11(2)6-8-13-9-7-12(3)14(10-16)15(13,4)5/h6,10,13-14H,3,7-9H2,1-2,4-5H3/t13-,14-/m0/s1 |
| Smiles | CC(=CC[C@H]1CCC(=C)[C@@H](C1(C)C)C=O)C |
| 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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965