alpha,2,6,6-Tetramethyl-1-cyclohexene-1-butanal
PubChem CID: 579157
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| Compound Synonyms | 84518-22-9, alpha,2,6,6-Tetramethylcyclohexene-1-butyraldehyde, 1-Cyclohexene-1-butanal, alpha,2,6,6-tetramethyl-, 1-Cyclohexene-1-butanal, .alpha.,2,6,6-tetramethyl-, 55RV8VAL82, EINECS 282-993-2, UNII-55RV8VAL82, alpha,2,6,6-Tetramethyl-1-cyclohexene-1-butanal, 1-CETONAL, 2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butanal, DTXSID50888214, 1-CETONAL, (+/-)-, 21632-06-4, 2-Methyl-4-(2,6,6-trimethylcyclohex-1-enyl)butanal, .ALPHA.,2,6,6-TETRAMETHYL-1-CYCLOHEXENE-1-BUTANAL, 2-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)BUTANA, orris butanal, Luciferin aldehyde (Latia), SCHEMBL454132, DTXCID401027495, NS00061550, 2-Methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)butanal, Q27261337, 1-Cyclohexene-1-butyraldehyde, .alpha.,2,6,6-tetramethyl-, 2-(3-FORMYL)BUTYL-1,3,3-TRIMETHYLCYCLOHEX-1-ENE, 2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butanal # |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CCCCC=CC)CCCC6C)C)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butanal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H24O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | MXNVWZZDDFIWHW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-cyclohexene-1-butanal α-2,6,6-tetramethyl- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=O |
| Compound Name | alpha,2,6,6-Tetramethyl-1-cyclohexene-1-butanal |
| Exact Mass | 208.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 208.34 |
| 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/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h10-11H,5-9H2,1-4H3 |
| Smiles | CC1=C(C(CCC1)(C)C)CCC(C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678