Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 938
- Core Entity Id
- 4236
- Source Entity Count
- 1
- Preferred Name
- 2,5-dimethyl-nonane
- Name En
- Pubchem Id
- 28456
- Smiles Canonical
- CCCCC(C)CCC(C)C
- Molecular Formula
- C11H24
- Molecular Weight
- 156.3130
- Inchikey
- NQUMJENPNGXAIH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H24/c1-5-6-7-11(4)9-8-10(2)3/h10-11H,5-9H2,1-4H3
- Isomeric Smiles
- CCCCC(C)CCC(C)C
- Cas Id
- 17302-27-1
- Ob Score
- 15.2356
- 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
2,5-Dimethyl-Nonane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dimethyl-Nonane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5-dimethyl-Nonane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dimethyl-Nonane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,5-dimethyl-nonane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,5-dimethyl-nonane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17302-27-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
17302-27-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-DIMETHYLNONANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-DIMETHYLNONANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dimethylnonan
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dimethylnonan
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229313
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229313
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID301366814
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID301366814
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20938275
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20938275
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000613
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000613
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, 2,5-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonane, 2,5-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17302-27-12,5-DIMETHYLNONANE2,5-DimethylnonanCHEBI:229313DTXCID301366814DTXSID20938275LMFA11000613Nonane, 2,5-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
17302-27-1
Herb
HBIN004657
Tcmsp
MOL009812
Sym Map
SMIT10895
Pub Chem
28456
Tcmbank
TCMBANKIN031350
Etcm Ingredient
2,5-dimethyl-Nonane
Itcmdb Generated
ITX-INGREDIENT-004CF6663EFA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H24/c1-5-6-7-11(4)9-8-10(2)3/h10-11H,5-9H2,1-4H3
Mol Wt
156.313
Cas Id
17302-27-1
Smiles
CCCCC(C)CCC(C)C
Mol Log P
4.248900000000003
Version
v1,v2
In Ch Ikey
NQUMJENPNGXAIH-UHFFFAOYSA-N
Ob Score
15.23561515.2356153615.236
Suppress
0
Num Hdonors
0
Drug Likeness
0.539
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)CCC(C)C
Molecule Weight
156.35
Canonical Smiles
CCCCC(C)CCC(C)C
Herb Alias Names
2,5-DIMETHYLNONANENonane, 2,5-dimethyl-17302-27-1DTXSID209382752,5-DimethylnonanCHEBI:229313DTXCID301366814LMFA11000613
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)
0.042
Quantitative Estimate Of Drug Likeness（Qed）
0.539