Heneicos-1-ene

  • GreenMolBD CID : 81
  • Molecular Formula : C21H42
  • Molecular Weight : 294.567
  • Exact Molecular Mass : 294.329
  • IUPAC Name : henicos-1-ene
  • InChI : InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3H,1,4-21H2,2H3
  • InChI Key : JTOGFHAZQVDOAO-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCC=C
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCC=C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

1.3. Alternative Parent

Alkenes;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Unsaturated aliphatic hydrocarbon; Olefin; Alkene; Acyclic olefin; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
8.2141 0 0 0 21 18 0 0 9.8977 521.007 389.074 0.56538

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-148.512471 0.19 -4.525 -10.16965 1.12035 5.645

4. Compound Reactivity

DLP nRFG nLMR
13 0 1

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)
Non-Carcinogen Non-Mutagen Non-Toxic 7.40833 22992 0.341114 Mild None None Degradable 3.12E-8 0.00806309

6. Drug-Likeliness Test

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

7. Synonyms

Name
1-Heneicosene
Heneicosene
Henicosene
henicos-1-ene
UNII-1RU0UO26IU
JTOGFHAZQVDOAO-UHFFFAOYSA-N
27400-79-9
Heneicosene-
1-henicosene
EINECS 248-443-0
1RU0UO26IU
AC1MI137
CTK1A7739
LMFA11000315
ACM27400799
1599-68-4
LP009233
Heneicos-1-ene

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Heneicos-1-ene
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
111641202ABI ChemSource URLSource DetailAC1MI137Source Record URL
3609255551717 CheMall CorporationSource URLSource DetailBG07738222Source Record URL
318815391Chem-Space.com DatabaseSource URLSource DetailCSC015262207Source Record URL
162502101ChemTikSource URLSource DetailCTK1A7739Source Record URL
241047709ChemMolSource URLSource Detail99056813Source Record URL