Hexyl nicotinate
PubChem CID: 90202
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| Compound Synonyms | Hexyl nicotinate, 23597-82-2, Hexyl nicotinoate, 3-Pyridinecarboxylic acid, hexyl ester, Nicotherm, Nicotinic acid, hexyl ester, hexyl pyridine-3-carboxylate, n-Hexyl nicotinate, Nicotinic Acid Hexyl Ester, Nicotinsaeure-n-hexylester, Hexyl 3-pyridinecarboxylate, BN07PB44IV, DTXSID3046245, HYGROPLEX HHG, EINECS 245-767-4, NSC 72758, NSC-72758, AI3-15769, DTXCID1026245, HEXYL NICOTINATE [MART.], HEXYL NICOTINATE [WHO-DD], NCGC00160591-01, HEXYL NICOTINATE (MART.), UNII-BN07PB44IV, Nicotinic acid n-hexyl ester, MFCD00023587, Auxiliary substrate, 1a, NCIOpen2_003630, SCHEMBL285214, HEXYL NICOTINATE [INCI], CHEMBL1474122, BDBM92668, RVYGVBZGSFLJKH-UHFFFAOYSA-, NSC72758, Tox21_111920, AKOS015891857, pyridine-3-carboxylic acid hexyl ester, NCGC00160591-02, AS-15177, DA-64132, CAS-23597-82-2, HY-121660, CS-0082983, N0329, NS00013742, D91679, Q26840845, 245-767-4, InChI=1/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCCCCCOC=O)ccccnc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl pyridine-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO2 |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | RVYGVBZGSFLJKH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | hexyl nicotinate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cnc |
| Compound Name | Hexyl nicotinate |
| Exact Mass | 207.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 207.27 |
| 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/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3 |
| Smiles | CCCCCCOC(=O)C1=CN=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533