2-Methylhexanoic Acid
PubChem CID: 20653
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-METHYLHEXANOIC ACID, 4536-23-6, 2-Methylcaproic acid, Hexanoic acid, 2-methyl-, 2-Hexanecarboxylic acid, 2-Methylhexanoicacid, alpha-Methylcaproic acid, Methylhexanoic acid, 2-methyl-hexanoic acid, FEMA No. 3191, .alpha.-Methylcaproic acid, EINECS 224-883-9, LUK37N0QM8, BRN 1721227, DTXSID9044241, 2-?Methylhexanoic acid, DTXCID7024241, CVKMFSAVYPAZTQ-UHFFFAOYSA-, 2-METHYLHEXANOIC ACID [FHFI], 104490-70-2, Hexanoic acid, methyl-, UNII-LUK37N0QM8, MFCD00002674, alpha-methylhexanoic acid, hexane-2-carboxylic acid, alpha -Methylcaproic acid, (-)-2-methylhexanoic acid, SCHEMBL22555, 2-Methylhexanoic acid, 99%, CHEMBL1789229, FEMA 3191, CHEBI:138489, ALBB-031667, ZBA64251, Tox21_302640, LMFA01020080, s6079, 2-Methylhexanoic acid, >=99%, FG, AKOS009158603, EK-0701, SB74015, NCGC00256711-01, PD124072, CAS-4536-23-6, DB-070642, HY-128371, CS-0099247, M0947, D91409, EN300-196066, Q27283189, Z756390480, 224-883-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | CCC=O)O))CCCC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylhexanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVKMFSAVYPAZTQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.605 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.857 |
| Synonyms | &alpha, -Methylcaproic acid, 2-Methylcaproic acid, 2-Methylhexanoic acid, alpha-Methylcaproic acid, FEMA 3191, Hexane-2-carboxylic acid, Hexanoic acid, 2-methyl-, 2-Methylhexanoate, 2-Methyl-hexanoic acid, alpha -Methylcaproic acid, 2-Methyl-hexanoate, 2-methyl-hexanoate, 2-methylhexanoic-acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 2-Methylhexanoic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8573593999999998 |
| Inchi | InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9) |
| Smiles | CCCCC(C)C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Carica Dodecaphylla (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Carica Pennata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ficus Amplissima (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ficus Arnottiana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ficus Asperrima (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ficus Auriculata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ficus Benjamina (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ficus Callosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ficus Conraui (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ficus Cordata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Ficus Cordifolia (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Ficus Dalhousiae (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Ficus Drupacea (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Ficus Elastica (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Ficus Exasperata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Ficus Fistulosa (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Ficus Fulva (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Ficus Gibbosa (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Ficus Glabella (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Ficus Glomerata (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Ficus Grossularioides (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Ficus Heterophylla (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Ficus Hirta (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Ficus Hispida (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Ficus Indica (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Ficus Infectoria (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Ficus Lacor (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Ficus Maxima (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Ficus Microcarpa (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Ficus Mollis (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Ficus Neriifolia (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Ficus Nervosa (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Ficus Oppositifolia (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Ficus Palmata (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Ficus Pumila (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Ficus Religiosa (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Ficus Retusa (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Ficus Roxburghii (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Ficus Ruficaulis (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Ficus Rumphii (Plant) Rel Props:Reference: - 47. Outgoing r'ship
FOUND_INto/from Ficus Sarmentosa (Plant) Rel Props:Reference: - 48. Outgoing r'ship
FOUND_INto/from Ficus Scandens (Plant) Rel Props:Reference: - 49. Outgoing r'ship
FOUND_INto/from Ficus Semicordata (Plant) Rel Props:Reference: - 50. Outgoing r'ship
FOUND_INto/from Ficus Septica (Plant) Rel Props:Reference: - 51. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Reference: - 52. Outgoing r'ship
FOUND_INto/from Ficus Talboti (Plant) Rel Props:Reference: - 53. Outgoing r'ship
FOUND_INto/from Ficus Tinctoria (Plant) Rel Props:Reference: - 54. Outgoing r'ship
FOUND_INto/from Ficus Tomentosa (Plant) Rel Props:Reference: - 55. Outgoing r'ship
FOUND_INto/from Ficus Tsjahela (Plant) Rel Props:Reference: - 56. Outgoing r'ship
FOUND_INto/from Ficus Tsjakela (Plant) Rel Props:Reference: - 57. Outgoing r'ship
FOUND_INto/from Ficus Virens (Plant) Rel Props:Reference: - 58. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 59. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 60. Outgoing r'ship
FOUND_INto/from Roemeria Carica (Plant) Rel Props:Reference: