Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5649
- Core Entity Id
- 9468
- Source Entity Count
- 1
- Preferred Name
- 4,5-dimethylnonane
- Name En
- Pubchem Id
- 86541
- Smiles Canonical
- CCCCC(C)C(C)CCC
- Molecular Formula
- C11H24
- Molecular Weight
- 156.3130
- Inchikey
- JDNGDDOTBYZAGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H24/c1-5-7-9-11(4)10(3)8-6-2/h10-11H,5-9H2,1-4H3
- Isomeric Smiles
- CCCCC(C)C(C)CCC
- Cas Id
- 17302-23-7
- Ob Score
- 32.2485
- Mol Logp
- 4.2489
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,5-Dimethylnonane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,5-Dimethyl nonane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,5-Dimethylnonane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,5-dimethylnonane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5-dimethylnonane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,5-dimethylnonane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17302-23-7
Role
alias
Source
HERB_v2
Preferred
No
Name
17302-23-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dimethylnonane
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dimethyl-nonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dimethyl-nonane
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dimethyl-nonane
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dimethyl-nonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229337
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229337
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00938273
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00938273
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylnonane, 2,6-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylnonane,2,6-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NONANE, 4,5-DIMETHYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, 4,5-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,5-Dimethyl nonane17302-23-74,5-dimethyl-nonane5,6-Dimethyl-nonaneCHEBI:229337DTXSID00938273Dimethylnonane, 2,6-Dimethylnonane,2,6-NONANE, 4,5-DIMETHYLNonane, 4,5-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
17302-23-7
Herb
HBIN010031
Npass
NPC278281
Tcmid
40669
Tcmsp
MOL009818
Sym Map
SMIT10901
Pub Chem
86541
Tcmbank
TCMBANKIN006329
Etcm Ingredient
4,5-Dimethyl nonane
Itcmdb Generated
ITX-INGREDIENT-2F773104F53E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H24/c1-5-7-9-11(4)10(3)8-6-2/h10-11H,5-9H2,1-4H3
Mol Wt
156.313
Cas Id
17302-23-7
Smiles
CCCCC(C)C(C)CCC
Mol Log P
4.248900000000003
Version
v1,v2
In Ch Ikey
JDNGDDOTBYZAGS-UHFFFAOYSA-N
Ob Score
32.2485357332.24853632.249
Suppress
0
Num Hdonors
0
Drug Likeness
0.539
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)C(C)CCC
Molecule Weight
156.35
Canonical Smiles
CCCCC(C)C(C)CCC
Herb Alias Names
Nonane, 4,5-dimethyl-17302-23-7Dimethylnonane, 2,6-5,6-Dimethyl-nonaneDTXSID009382734,5-dimethyl-nonaneDimethylnonane,2,6-NONANE, 4,5-DIMETHYLCHEBI:229337
Molecular Weight
156.190
Molecular Weight
156.31
Molecular Formula
C11H24
Molecular Formula
C11H24
Molecular Formula
C11H24
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.539