2-Methyloctanoic acid
PubChem CID: 94251
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| Compound Synonyms | 2-Methyloctanoic acid, 3004-93-1, Octanoic acid, 2-methyl-, 2-methyl-octanoic acid, 2-methyl octanoic acid, J9RJN5ZZ0S, Caprylic acid, alpha-methyl-, EINECS 221-104-4, NSC 33927, NSC-33927, (+/-)-2-methyloctanoic acid, Caprylic acid, .alpha.-methyl-, DTXSID80863074, .ALPHA.-METHYLCAPRYLIC ACID, 2-Methyloctanoicacid, 2-Methyloctanoic acid #, UNII-J9RJN5ZZ0S, (+)-2-methyloctanoic acid, (+)-2 -methyloctanoic acid, (+)-2-methyl octanoic acid, SCHEMBL301103, ALPHA-METHYLCAPRYLIC ACID, DTXCID60811750, CHEBI:179886, DAA00493, NSC33927, LMFA01020088, MFCD00195640, AKOS010363356, BS-25276, DB-021390, CS-0180940, NS00047480, EN300-88356, E78344, Z756390482, 221-104-4 |
|---|---|
| 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 | CCCCCCCC=O)O))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyloctanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Inchi Key | YSEQNZOXHCKLOG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-methyl octanoic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 2-Methyloctanoic acid |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| 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 |
| Inchi | InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11) |
| Smiles | CCCCCCC(C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1574