1,3,4-Trimethyl-3-cyclohexen-1-carboxaldehyde
PubChem CID: 38621
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| Compound Synonyms | 40702-26-9, 1,3,4-Trimethyl-3-cyclohexen-1-carboxaldehyde, 1,3,4-Trimethylcyclohex-3-enecarbaldehyde, 1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde, 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-, 1,3,4-trimethyl-3-cyclohexene-1-carboxaldehyde, DTXSID90880914, 1,3,4-Trimethyl-3-cyclohexenyl-1-carboxaldehyde, MFCD00060824, SCHEMBL14570383, CHEBI:171938, DTXCID401022257, AKOS006228341, BS-22665, CS-0206580, NS00096289, 1,3,4-trimethyl-cyclohex-3-ene-1-carbaldehyde, 1,3,4-Trimethyl-3-cyclohexene-1-carbaldehyde # |
|---|---|
| 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=CCC)CCC=CC6)C))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde |
| Class | Organic oxides |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | HPPUQZZCHCEJEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,3,4-trimethyl-3-cyclohexen-1-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C, CC=O |
| Compound Name | 1,3,4-Trimethyl-3-cyclohexen-1-carboxaldehyde |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3 |
| Smiles | CC1=C(CC(CC1)(C)C=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic oxides |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bunium Persicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1137240