7,7-Dimethyloctanoic acid
PubChem CID: 62838
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7,7-dimethyloctanoic acid, NEO-DECANOIC ACID, 130776-67-9, 7,7-Dimethyloctanoicacid, 2,2-DIMETHYLCAPRYLIC ACID, MFCD00068291, 52627-73-3, Neo decanoic acid, EINECS 270-175-8, 3HN3T2UTE6, SCHEMBL23925, DECANOIC ACID, TERT-, neo-decanoic acid, AldrichCPR, neo-Decanoic acid, prime grade, DTXSID00866704, Neodecanoic Acid, mixture of isomers, AKOS006345516, CS-W022922, FN32451, AS-17386, SY066765, DB-156517, Neodecanoic acid pound notmixture of isomers, EN300-198006, H10667, Z1201618722 |
|---|---|
| Ghose Rule | True |
| 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 | OC=O)CCCCCCC)C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 133.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethyloctanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Inchi Key | YPIFGDQKSSMYHQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | neodecanoic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 7,7-Dimethyloctanoic acid |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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 |
| Inchi | InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12) |
| Smiles | CC(C)(C)CCCCCC(=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 Allium Cepa (Plant) Rel Props:Reference:ISBN:9788172362140