Isononyl alcohol
PubChem CID: 17072
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| Compound Synonyms | Isononyl alcohol, Isononanol, 2430-22-0, 7-methyloctan-1-ol, 7-METHYL-1-OCTANOL, 7-Methyloctanol, 27458-94-2, 7-Methyl-octanol, 1-Octanol, 7-methyl-, KY36Z95MC2, Alcohols, C8-10-iso-,C9-rich, 7-Methyl-1-octanol, , 7-methyl-octan-1-ol, EINECS 248-471-3, BRN 1733654, UNII-KY36Z95MC2, iso-nonanol, iso-nonylalcohol, (R)-isononyl alcohol, NEOFLEX 9, EXXAL 9S, EXXSOL 9, EXXAL 9, 7-Methyl-1-octyl alcohol, EC 248-471-3, OXOCOL 900, SCHEMBL61074, 4-01-00-01806 (Beilstein Handbook Reference), DTXSID2058675, CHEBI:188348, EINECS 271-233-5, AKOS006272384, FM25915, 7-Methyl-1-octyl Alcohol (unlabelled), FI146181, DB-265296, DB-307375, NS00002259, D98911, EC 271-233-5, A1-21212, Q22668724, Q27282495 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCCCCCC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyloctan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20O |
| Inchi Key | QDTDKYHPHANITQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | iso-nonanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Isononyl alcohol |
| Exact Mass | 144.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 144.25 |
| 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/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3 |
| Smiles | CC(C)CCCCCCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.978