Tetracontane-1,40-diol
PubChem CID: 557624
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| Compound Synonyms | Tetracontane-1,40-diol, 1,40-Tetracontanediol #, SCHEMBL5080094, CNADWWDQQLFROG-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tetracontane-1,40-diol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 18.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H82O2 |
| Inchi Key | CNADWWDQQLFROG-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 39.0 |
| Synonyms | tetracontane-1,40-diol |
| Esol Class | Insoluble |
| Functional Groups | CO |
| Compound Name | Tetracontane-1,40-diol |
| Exact Mass | 594.631 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.631 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 595.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H82O2/c41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42/h41-42H,1-40H2 |
| Smiles | C(CCCCCCCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCCCCCCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Alternanthera Sessilis (Plant) Rel Props:Reference:https://doi.org/10.7324/japs.2016.601222