2-Methyloctanol
PubChem CID: 102495
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| Compound Synonyms | 2-Methyloctan-1-ol, 818-81-5, 2-Methyl-1-octanol, 2-Methyloctanol, 1-Octanol, 2-methyl-, EINECS 212-457-5, 4FT7336DZ7, 1-HYDROXY-2-METHYLOCTANE, DTXSID20862425, UNII-4FT7336DZ7, MFCD02258714, (-)-2-methyloctanol, 2-Methyl-n-octanol-1, 2-Methyl-1-octanol #, SCHEMBL226264, DTXCID40811192, AKOS013993199, DS-3200, SB83942, DB-217498, CS-0210362, NS00041942, EN300-342764, G78521, Q27259539, Z1238840360, 212-457-5 |
|---|---|
| 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 | CCCCCCCCO))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyloctan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20O |
| Inchi Key | IGVGCQGTEINVOH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-methyl-1-octanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 2-Methyloctanol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H20O/c1-3-4-5-6-7-9(2)8-10/h9-10H,3-8H2,1-2H3 |
| Smiles | CCCCCCC(C)CO |
| 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 Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385 - 2. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676