2-Thiopheneoctanoic acid, 5-hexyl-, methyl ester
PubChem CID: 602206
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| Compound Synonyms | 54233-03-3, 2-Thiopheneoctanoic acid, 5-hexyl-, methyl ester, DTXSID70345157, DTXCID70296231, VQKNKWUMAKMKRX-UHFFFAOYSA-N, Methyl 9,12-epithio-9,11-octadecanoate, Methyl 8-(5-hexyl-2-thienyl)octanoate # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CCCCCCccccs5)CCCCCCCC=O)OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Thiophenes |
| Scaffold Graph Node Level | C1CCSC1 |
| Classyfire Subclass | 2,5-disubstituted thiophenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 8-(5-hexylthiophen-2-yl)octanoate |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H32O2S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Inchi Key | VQKNKWUMAKMKRX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | methyl 9,12-epithio-9,11-octadecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, csc |
| Compound Name | 2-Thiopheneoctanoic acid, 5-hexyl-, methyl ester |
| Exact Mass | 324.212 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.212 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.5 |
| 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/C19H32O2S/c1-3-4-5-9-12-17-15-16-18(22-17)13-10-7-6-8-11-14-19(20)21-2/h15-16H,3-14H2,1-2H3 |
| Smiles | CCCCCCC1=CC=C(S1)CCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Modesta (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.016