Cumic acid
PubChem CID: 10820
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Isopropylbenzoic acid, 536-66-3, CUMIC ACID, Cuminic acid, p-Isopropylbenzoic acid, 4-(1-Methylethyl)benzoic acid, p-cumic acid, Benzoic acid, 4-(1-methylethyl)-, 4-(propan-2-yl)benzoic acid, Benzoic acid, p-isopropyl-, 4-propan-2-ylbenzoic acid, 4-Isopropyl benzoic acid, MFCD00002564, 4-isopropyl-benzoic acid, 6LP0WTM1JB, NSC 1907, EINECS 208-642-5, BRN 1907514, AI3-17970, NSC-1907, CUMIC ACID [MI], DTXSID6060210, CHEBI:28122, 4-09-00-01843 (Beilstein Handbook Reference), 4-Isopropylbenzoicacid, UNII-6LP0WTM1JB, Cuminsaure, cumic acids, 4IA, p-isopropyl-benzoic acid, 4iso-propyl benzoic acid, 4-iso-propyl benzoic acid, bmse000662, benzoic acid, 4-isopropyl-, SCHEMBL105270, CHEMBL116158, F3284-7377, DTXCID6041476, 4-(1-methylethyl)-benzoic acid, CHEBI:23412, NSC1907, 4-Isopropylbenzoic Acid tech.,GC, 4-Isopropylbenzoic acid, >=98%, Benzoic acid, p-isopropyl-(8CI), Benzoic acid, p-isopropyl- (8CI), NSC20083, CK2213, NSC-20083, STK012850, 4-(1-Methylethyl)benzoic acid, 9CI, AKOS000119633, AC-2685, BS-3886, CS-W014287, FC02329, HY-W013571, NCGC00341440-01, DB-052372, I0169, NS00032805, EN300-19994, C06578, AB01333219-02, AE-562/40242410, Q1143809, 208-642-5, InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCcccccc6))C=O)O))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of various plant subspecies including Cuminum cyminum (cumin), Ferula subspecies and Perilla frutescens (perilla). 4-Isopropylbenzoic acid is found in cumin, fats and oils, and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-propan-2-ylbenzoic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKMXAIVXVKGGFM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -3.24 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.359 |
| Synonyms | 4-(1-Methylethyl)-benzoic acid, 4-(1-Methylethyl)benzoate, 4-(1-Methylethyl)benzoic acid, 4-(1-Methylethyl)benzoic acid, 9CI, 4-(propan-2-yl)benzoic acid, 4-Isopropylbenzoate, Benzoic acid, 4-(1-methylethyl)-, Benzoic acid, p-isopropyl-, Benzoic acid, p-isopropyl- (8CI), Cumate, Cumic acid, Cuminate, Cuminic acid, P-cumate, P-cumic acid, P-Isopropyl-benzoic acid, P-Isopropylbenzoate, P-isopropylbenzoic acid, 4-Propan-2-ylbenzoic acid, p-Isopropylbenzoic acid, 4-Propan-2-ylbenzoate, p-Isopropylbenzoate, 4-(1-Methylethyl)benzoic acid, 9ci, 4-(Propan-2-yl)benzoic acid, Benzoic acid, P-isopropyl- (8ci), P-Cumate, P-Cumic acid, 4-Isopropylbenzoic acid, cumic acid, cuminic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | Cumic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.2380647999999996 |
| Inchi | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) |
| Smiles | CC(C)C1=CC=C(C=C1)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aromatic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apollonias Barbujana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Hanseniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Blumea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bridelia Retusa (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ceanothus Velutinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Chlorophytum Borivilianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Reference:ISBN:9788185042114 - 11. Outgoing r'ship
FOUND_INto/from Diospyros Melanoxylon (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Trachyspermum Roxburghianum (Plant) Rel Props:Reference:ISBN:9788172361150