3,4-Dimethyl-3-cyclohexene-1-carboxaldehyde
PubChem CID: 537551
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| Compound Synonyms | 18022-66-7, 3,4-Dimethyl-3-cyclohexenylmethanal, 3,4-dimethylcyclohex-3-ene-1-carbaldehyde, 3,4-Dimethyl-3-cyclohexenecarboxaldehyde, DTXSID80336955, 3,4-dimethyl-3-cyclohexene-1-carboxaldehyde, 3-Cyclohexen-1-carboxaldehyde, 3,4-dimethyl-, SCHEMBL6905356, DTXCID90965896, NOJNKSAQZMVMFF-UHFFFAOYSA-N, 1,2-dimethyl-4-formyl-cyclohexene, AKOS006230734, 3,4-dimethylcyclohex-3-enecarbaldehyde, AS-66837, 3,4-dimethyl-cyclohex-3-ene-1-carbaldehyde, D5098, 3,4-Dimethyl-3-cyclohexene-1-carbaldehyde #, T70454, 3,4-Dimethyl-3-cyclohexene-1-carboxaldehyde, >=97.0% (GC) |
|---|---|
| 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 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | O=CCCCC=CC6)C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethylcyclohex-3-ene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOJNKSAQZMVMFF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.476 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.707 |
| Synonyms | 3,4-dimethyl-cyclohexen-l-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C, CC=O |
| Compound Name | 3,4-Dimethyl-3-cyclohexene-1-carboxaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| 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 |
| Esol | -1.2861019999999999 |
| Inchi | InChI=1S/C9H14O/c1-7-3-4-9(6-10)5-8(7)2/h6,9H,3-5H2,1-2H3 |
| Smiles | CC1=C(CC(CC1)C=O)C |
| Nring | 1.0 |
| 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 Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.22034/ijps.2018.88539.1447 - 2. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all