3-Cyclohexene-1-propanal, beta,4-dimethyl-
PubChem CID: 110923
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| Compound Synonyms | 6784-13-0, 3-(4-methylcyclohex-3-en-1-yl)butanal, Limonene aldehyde, 3-(4-Methyl-3-cyclohexenyl)butanal, beta,4-Dimethylcyclohex-3-ene-1-propan-1-al, EINECS 229-846-0, 3-(4-Methylcyclohex-3-en-1-yl)butyraldehyde, 3-Cyclohexene-1-propanal, .beta.,4-dimethyl-, 3-Cyclohexene-1-propanal, beta,4-dimethyl-, 3-(1-methylcyclohexen-4-yl)-butyraldehyde, 3-[1-methylcyclohexen-4-yl]-butyraldehyde, SCHEMBL229476, DTXSID1052379, CHEBI:171824, 3-(4-methyl-3-cyclohexenyl)butyraldehyde, beta,4-Dimethyl-3-Cyclohexene-1-propanal, 3-(1-methylcyclohexen-4-yl)-butyr-aldehyde, NS00012285, b,4-Dimethyl-3-cyclohexene-1-propanal, 9CI |
|---|---|
| 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 | Monocyclic monoterpenoids |
| Deep Smiles | O=CCCCCCC=CC6))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-methylcyclohex-3-en-1-yl)butanal |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | VJYFMQREUJXCQV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-(4-Methylcyclohex-3-en-1-yl)butyraldehyde, 3-Cyclohexene-1-propanal, beta,4-dimethyl-, b,4-Dimethyl-3-cyclohexene-1-propanal, 9CI, beta,4-Dimethyl-3-cyclohexene-1-propanal, beta,4-Dimethylcyclohex-3-ene-1-propan-1-al, Limonene aldehyde, b,4-Dimethyl-3-cyclohexene-1-propanal, 9ci, limonene aldehyde |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | 3-Cyclohexene-1-propanal, beta,4-dimethyl- |
| Kingdom | Organic compounds |
| Exact Mass | 166.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 166.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3 |
| Smiles | CC1=CCC(CC1)C(C)CC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573 - 2. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1718