3,5,5-Trimethylhexanoic acid
PubChem CID: 90960
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| Compound Synonyms | 3,5,5-Trimethylhexanoic acid, 3302-10-1, Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-Trimethylhexanoicacid, 3,5,5-trimethyl-hexanoic acid, DTXSID6029254, KYOWANOIC N, ISONONANIOC ACID, ISONONANOIC-ACID, AW943Q219O, EINECS 221-975-0, NSC 52185, NSC-52185, AI3-22275, DTXCID409254, 3/5/5-TRIMETHYLHEXANOIC ACID, EC 221-975-0, Cekanoic C9 Acid, NSC52185, MFCD00020507, 3,5-Trimethylhexanoic acid, SCHEMBL143938, 3,5,5 trimethylhexanoic acid, Hexanoic acid,5,5-trimethyl-, 3,5,5-trimethyl hexanoic acid, CHEMBL3182142, Hexanoic acid, 3,5,5trimethyl, CHEBI:179890, Tox21_200081, LMFA01020153, AKOS009100463, NCGC00248517-01, NCGC00257635-01, LS-13708, CAS-3302-10-1, DB-068739, CS-0077120, NS00001830, T0630, EN300-24903, F71193, Q15725607, InChI=1/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11, 221-975-0 |
|---|---|
| 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 | CCCCC)C)C)))CC=O)O |
| Heavy Atom Count | 11.0 |
| 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 | 3,5,5-trimethylhexanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Inchi Key | OILUAKBAMVLXGF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3,5,5-trimethylhexanoic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 3,5,5-Trimethylhexanoic 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/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11) |
| Smiles | CC(CC(=O)O)CC(C)(C)C |
| 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 Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554 - 2. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106