2-Methyl-1-hexadecanol
PubChem CID: 17218
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| Compound Synonyms | 2-Methylhexadecan-1-ol, 2-METHYL-1-HEXADECANOL, 2490-48-4, 1-Hexadecanol, 2-methyl-, DTXSID70947791, 1-Hexadecanol,2-methyl-, 2-Methyl-1-hexadecanol #, SCHEMBL704286, DTXCID701376043 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCO))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylhexadecan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H36O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCSBKDJGLIURSH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.559 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.251 |
| Synonyms | 2-methyl-1-hexadecanol |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | 2-Methyl-1-hexadecanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 256.5 |
| 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 |
| Esol | -5.376038799999999 |
| Inchi | InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h17-18H,3-16H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCC(C)CO |
| Nring | 0.0 |
| 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 Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886164 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504