3-Methyl-3-(4-methylpent-3-en-1-yl)oxirane-2-carbaldehyde
PubChem CID: 534994
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| Compound Synonyms | 2,3-epoxygerianial, 3-methyl-3-(4-methylpent-3-en-1-yl)oxirane-2-carbaldehyde, 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde, 2,3-Epoxy-3,7-dimethyl-6-octenal, 2,3-epoxy-gerianial, CHEMBL5279704, SCHEMBL12591464, CHEBI:67258, KXDDDNKGVUBFQS-UHFFFAOYSA-N, Q27135725, 3-Methyl-3-(4-methyl-3-pentenyl)-2-oxiranecarbaldehyde #, Oxiranecarboxaldehyde, 3-methyl-3-(4-methyl-3-pentenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | O=CCOC3C)CCC=CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | KXDDDNKGVUBFQS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | oxiranecarboxaldehyde,3-methyl-3-(4-methyl-3-pentenyl)- |
| Esol Class | Very soluble |
| Functional Groups | CC1(C)OC1C=O, CC=C(C)C |
| Compound Name | 3-Methyl-3-(4-methylpent-3-en-1-yl)oxirane-2-carbaldehyde |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| 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/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3 |
| Smiles | CC(=CCCC1(C(O1)C=O)C)C |
| 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 Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1588172