2-methylcyclohexenylpropanal

  • GreenMolBD CID : 132
  • Molecular Formula : C10H16O
  • Molecular Weight : 152.237
  • Exact Molecular Mass : 152.12
  • IUPAC Name : 3-(2-methylcyclohexen-1-yl)propanal
  • InChI : InChI=1S/C10H16O/c1-9-5-2-3-6-10(9)7-4-8-11/h8H,2-7H2,1H3
  • InChI Key : ZCIWBAHXUNQSSM-UHFFFAOYSA-N
  • Canonical SMILES : CC1=C(CCCC1)CCC=O
  • Isomeric SMILES : CC1=C(CCCC1)CCC=O
  • Cross Reference  Chemspider

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

1.2. Taxonomy Tree

1.3. Alternative Parent

Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic homomonocyclic compounds

1.5. Substituents

Alpha-hydrogen aldehyde; Organic oxide; Hydrocarbon derivative; Aliphatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.856 17.07 0 1 11 3 0 0 4.6466 192.355 164.302 0.707592

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-81.721425 2.63 -4.324 -9.39564 0.74795 5.072

4. Compound Reactivity

DLP nRFG nLMR
2 0 5

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 Non-Toxic 5.36392 7772.84 0.194876 Moderate Weak None Degradable 0.0133762 5.82414

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
3-(2-Methyl-1-cyclohexen-1-yl)propanal
1-Cyclohexene-1-propanal, 2-methyl-
2-methylcyclohexenylpropanal

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-methylcyclohexenylpropanal
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