4-Heptyn-3-ol
PubChem CID: 141704
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| Compound Synonyms | 4-Heptyn-3-ol, 32398-69-9, hept-4-yn-3-ol, NSC 138595, MFCD00041592, NSC138595, SCHEMBL4531676, DTXSID901031300, AKOS006227569, NSC-138595 |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CCC#CCCC))O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hept-4-yn-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Inchi Key | FMOKAMXPKGORIR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4-heptyn-3-ol |
| Esol Class | Very soluble |
| Functional Groups | CC#CC, CO |
| Compound Name | 4-Heptyn-3-ol |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| 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/C7H12O/c1-3-5-6-7(8)4-2/h7-8H,3-4H2,1-2H3 |
| Smiles | CCC#CC(CC)O |
| 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 Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975