3-Isopropylbenzaldehyde
PubChem CID: 520680
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| Compound Synonyms | 3-Isopropylbenzaldehyde, 34246-57-6, 3-propan-2-ylbenzaldehyde, Benzaldehyde, 3-(1-methylethyl)-, 3-(propan-2-yl)benzaldehyde, DTXSID30334426, Benzaldehyde, 3-(1-methylethyl)- (9CI), MFCD08062435, 3-Isopropylbenzaldehyd, 3-isopropyl-benzaldehyde, 3-(isopropyl)benzaldehyde, SCHEMBL727874, DTXCID40285516, 3-Isopropylbenzaldehyde, AldrichCPR, JBA24657, AKOS013154163, DS-11705, SY101311, CS-0129252, NS00113918, EN300-136691, F16731, Z1162448800 |
|---|---|
| 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 | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | O=Ccccccc6)CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cumenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-propan-2-ylbenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFQXEFNKZVGJDI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.845 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.746 |
| Synonyms | 3-isopropyl benzaldehyde, 3-isopropylbenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | 3-Isopropylbenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7378073636363633 |
| Inchi | InChI=1S/C10H12O/c1-8(2)10-5-3-4-9(6-10)7-11/h3-8H,1-2H3 |
| Smiles | CC(C)C1=CC=CC(=C1)C=O |
| 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 Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 5. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643545