Dimethylcyclohexane

  • GreenMolBD CID : 18
  • Molecular Formula : C8H16
  • Molecular Weight : 112.216
  • Exact Molecular Mass : 112.125
  • IUPAC Name : 1,1-dimethylcyclohexane
  • InChI : InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3
  • InChI Key : QEGNUYASOUJEHD-UHFFFAOYSA-N
  • Canonical SMILES : CC1(CCCCC1)C
  • Isomeric SMILES : CC1(CCCCC1)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

1.2. Taxonomy Tree

1.3. Alternative Parent

1.4. Molecular Framework

Aliphatic homomonocyclic compounds

1.5. Substituents

Cycloalkane; Aliphatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.9767 0 0 0 8 0 0 0 3.6866 195.433 149.248 0.57419

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-65.523932 0.01 -3.751 -10.9945 3.4919 7.243

4. Compound Reactivity

DLP nRFG nLMR
12 0 0

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 6.92611 24632 0.184171 Severe Weak Severe Degradable 0.0435619 3.10957

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
1,1-Dimethylcyclohexane
gem-Dimethylcyclohexane
Cyclohexane, 1,1-dimethyl-
590-66-9
Cyclohexane, dimethyl-
1,1-DIMETHYL CYCLOHEXANE
QEGNUYASOUJEHD-UHFFFAOYSA-N
UN2263
27195-67-1
Dimethylcyclohexanes
EINECS 209-687-3
NSC 74156
3,3-dimethylcyclohexane
4,4-dimethylcyclohexane
Cyclohexane,1-dimethyl-
AI3-28793
DIMETHYLCYCLOHEXANE
AC1L1XLA
1,1-dimethyl-cyclohexane
1,1-Dimethylcyclohexane, 99%
DTXSID1074832
CTK1A2211
NSC74156
ZINC1699541
NSC-74156
AKOS015907015
FCH1116207
ACM27195671
KB-64163
LS-56798
OR036268
OR137012
FT-0606136
Dimethylcyclohexanes [UN2263] [Flammable liquid]
Dimethylcyclohexanes [UN2263] [Flammable liquid]
I14-21040
InChI=1/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Dimethylcyclohexane
Abelmoschus esculentus (L.) Moench Pod 3
Colocasia esculenta Linn. Cormel 5

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
256259244ZINCSource URLSource DetailZINC1699541Source Record URL
163774418Nanjing KaimuboSource URLSource DetailKB-64163Source Record URL
241100788ChemMolSource URLSource Detail99109892Source Record URL
3135206ChemExper Chemical DirectorySource URLSource DetailHaD@@LddRK]UUP@@Source Record URL
51074493MP BiomedicalsSource URLSource Detail206053Source Record URL
131473736ISpharmSource URLSource DetailI14-21040Source Record URL
3627509181717 CheMall CorporationSource URLSource DetailBG04436444Source Record URL
3603106781717 CheMall CorporationSource URLSource DetailBG07151966Source Record URL
104326395ABI ChemSource URLSource DetailAC1L1XLASource Record URL
318255947Chem-Space.com DatabaseSource URLSource DetailCSC000034633Source Record URL
24846989Sigma-AldrichSource URLSource Detail110493_ALDRICHSource Record URL
349144589Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0662735Source Record URL
162093897Chembase.cnSource URLSource Detail108090Source Record URL
152046434AKos Consulting & SolutionsSource URLSource DetailAKOS015907015Source Record URL
164791301Finetech Industry LimitedSource URLSource DetailFT-0606136Source Record URL
162496936ChemTikSource URLSource DetailCTK1A2211Source Record URL
57327010NovoSeekSource URLSource Detail11549Source Record URL
310111338Aurora Fine Chemicals LLCSource URLSource DetailA17.883.621Source Record URL