beta-Cyclolavandulal
PubChem CID: 11105552
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| Compound Synonyms | 2,4,4-trimethylcyclohexene-1-carbaldehyde, .beta.-Cyclolavandulal, 5939-87-7, beta-Cyclolavandulal, SCHEMBL16076083, DB-302301 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=CC=CC)CCCC6))C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,4-trimethylcyclohexene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | OHCMANJUZNNOQW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | beta-cyclolavandulal, cyclolavandulal, beta- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C=O |
| Compound Name | beta-Cyclolavandulal |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-8-6-10(2,3)5-4-9(8)7-11/h7H,4-6H2,1-3H3 |
| Smiles | CC1=C(CCC(C1)(C)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Seseli Diffusum (Plant) Rel Props:Reference:ISBN:9788185042053