5-Methyl-2-vinylfuran

  • GreenMolBD CID : 91
  • Molecular Formula : C7H8O
  • Molecular Weight : 108.14
  • Exact Molecular Mass : 108.058
  • IUPAC Name : 2-ethenyl-5-methylfuran
  • InChI : InChI=1S/C7H8O/c1-3-7-5-4-6(2)8-7/h3-5H,1H2,2H3
  • InChI Key : LTQOQNQWJBSGPF-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=C(O1)C=C
  • Isomeric SMILES : Cc1ccc(o1)C=C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

1.2. Taxonomy Tree

1.3. Alternative Parent

Furans; Oxacyclic compounds; Organooxygen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Heteroaromatic compound; Furan; Oxacycle; Organic oxygen compound; Hydrocarbon derivative; Organooxygen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.23102 13.14 0 1 8 1 5 5 3.3536 163.961 131.358 0.659549

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
1.743144 0.3 -4.353 -8.6889 -0.01708 4.336

4. Compound Reactivity

DLP nRFG nLMR
8 0 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 1.12035 11818.5 0.0201975 Mild Strong Moderate Degradable 0.00715616 5.46248

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-ethenyl-5-methylfuran
2-vinyl-5-methylfuran
10504-13-9
Furan, 2-methyl-5-vinyl-
2-vinyl-5-methylfurane
2-Methyl-5-vinylfuran
2-VINYL-5-METHYL-FURAN
AC1MHZY8
2-Methy-3-mercapto furan
Furan,2-ethenyl-5-methyl-
Furan, 2-ethenyl-5-methyl-
SCHEMBL183148
CTK4A3568
DTXSID70146924
LTQOQNQWJBSGPF-UHFFFAOYSA-N
MolPort-021-452-035
ZINC33505893
AKOS013991248
MCULE-6717747163
HE138203
KB-105336
Z1490870145
5-Methyl-2-vinylfuran

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
5-Methyl-2-vinylfuran
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
196362634Nanjing KaimuboSource URLSource DetailKB-105336Source Record URL
3627503161717 CheMall CorporationSource URLSource DetailBG04435842Source Record URL
3613864411717 CheMall CorporationSource URLSource DetailBG05032787Source Record URL
3603074001717 CheMall CorporationSource URLSource DetailBG07148688Source Record URL
342424356Wubei-BiochemSource URLSource DetailWU021218CASource Record URL
162771886ChemTikSource URLSource DetailCTK4A3568Source Record URL
166395267MculeSource URLSource DetailMCULE-6717747163Source Record URL
111639727ABI ChemSource URLSource DetailAC1MHZY8Source Record URL
318574267Chem-Space.com DatabaseSource URLSource DetailCSC000691903Source Record URL
335543184EnamineSource URLSource DetailZ1490870145Source Record URL
150130603AKos Consulting & SolutionsSource URLSource DetailAKOS013991248Source Record URL
163982363MolPortSource URLSource DetailMolPort-021-452-035Source Record URL
313400415ChemhereSource URLSource DetailAchem007905Source Record URL
348526943Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0045094Source Record URL
260307207ZINCSource URLSource DetailZINC33505893Source Record URL
366363245AmbinterSource URLSource DetailAmb22126655Source Record URL
355093992MuseChemSource URLSource DetailM061797Source Record URL
298878551Aurora Fine Chemicals LLCSource URLSource DetailA04.399.168Source Record URL
278598243Aurora Fine Chemicals LLCSource URLSource DetailK12.337.749Source Record URL
347805531Alfa ChemistrySource URLSource Detail10504-13-9Source Record URL
164297930Chembase.cnSource URLSource Detail242020Source Record URL