Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 205
- Core Entity Id
- 2041
- Source Entity Count
- 1
- Preferred Name
- 2,2-dimethylcyclopentylcyclohexane
- Name En
- Pubchem Id
- 543966
- Smiles Canonical
- CC1(CCCC1C2CCCCC2)C
- Molecular Formula
- C13H24
- Molecular Weight
- 180.3350
- Inchikey
- FOFPZJOWGBADIY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H24/c1-13(2)10-6-9-12(13)11-7-4-3-5-8-11/h11-12H,3-10H2,1-2H3
- Isomeric Smiles
- CC1(CCCC1C2CCCCC2)C
- Cas Id
- 61142-23-2
- Ob Score
- 49.7950
- Mol Logp
- 4.3930
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2-Dimethylcyclopentylcyclohexane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2-Dimethylcyclopentylcyclohexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2-Dimethylcyclopentylcyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2-Dimethylcyclopentylcyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,2-dimethylcyclopentylcyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2-dimethylcyclopentylcyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2,2-Dimethylcyclopentyl)cyclohexane #
Role
alias
Source
HERB_v2
Preferred
No
Name
(2,2-Dimethylcyclopentyl)cyclohexane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
61142-23-2
Role
alias
Source
HERB_v2
Preferred
No
Name
61142-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, (2,2-dimethylcyclopentyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, (2,2-dimethylcyclopentyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-302129
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-302129
Role
alias
Source
itcmdb_public
Preferred
No
Name
FOFPZJOWGBADIY-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
FOFPZJOWGBADIY-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2,2-Dimethylcyclopentyl)cyclohexane #61142-23-2Cyclohexane, (2,2-dimethylcyclopentyl)-DB-302129FOFPZJOWGBADIY-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
61142-23-2
Herb
HBIN003710
Tcmsp
MOL005902
Sym Map
SMIT07595
Pub Chem
543966
Tcmbank
TCMBANKIN013416
Etcm Ingredient
2,2-Dimethylcyclopentylcyclohexane
Itcmdb Generated
ITX-INGREDIENT-C8C518182EA4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H24/c1-13(2)10-6-9-12(13)11-7-4-3-5-8-11/h11-12H,3-10H2,1-2H3
Mol Wt
180.335
Cas Id
61142-23-2
Smiles
CC1(CCCC1C2CCCCC2)C
Mol Log P
4.393000000000004
Version
v1,v2
In Ch Ikey
FOFPZJOWGBADIY-UHFFFAOYSA-N
Ob Score
49.79549.7954888249.795489
Suppress
0
Num Hdonors
0
Drug Likeness
0.561
Num Hacceptors
0
Isomeric Smiles
CC1(CCCC1C2CCCCC2)C
Molecule Weight
180.37
Canonical Smiles
CC1(CCCC1C2CCCCC2)C
Herb Alias Names
61142-23-2Cyclohexane, (2,2-dimethylcyclopentyl)-FOFPZJOWGBADIY-UHFFFAOYSA-N(2,2-Dimethylcyclopentyl)cyclohexane #DB-302129
Molecular Weight
180.190
Molecular Weight
180.33
Molecular Formula
C13H24
Molecular Formula
C13H24
Molecular Formula
C13H24
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.049
Quantitative Estimate Of Drug Likeness（Qed）
0.561