Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5581
- Core Entity Id
- 9394
- Source Entity Count
- 1
- Preferred Name
- 4,4-dimethylhexanal
- Name En
- Pubchem Id
- 22218
- Smiles Canonical
- CCC(C)(C)CCC=O
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- LIARQDWTSIPOCX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O/c1-4-8(2,3)6-5-7-9/h7H,4-6H2,1-3H3
- Isomeric Smiles
- CCC(C)(C)CCC=O
- Cas Id
- 5932-91-2
- Ob Score
- 29.3580
- Mol Logp
- 2.4017
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,4-Dimethylhexanal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,4-DIMETHYLHEXANAL
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,4-DIMETHYLHEXANAL
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,4-Dimethylhexanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,4-dimethylhexanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,4-dimethylhexanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,4-dimethyl hexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4-dimethyl hexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
5932-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5932-91-2
Role
alias
Source
TCMBank
Preferred
No
Name
5932-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-305222
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-305222
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90208058
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90208058
Role
alias
Source
itcmdb_public
Preferred
No
Name
EN300-1843584
Role
alias
Source
HERB_v2
Preferred
No
Name
EN300-1843584
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanal, 4,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanal, 4,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanal, 4,4-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1782658
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1782658
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,4-dimethyl hexanal5932-91-2DB-305222DTXSID90208058EN300-1843584Hexanal, 4,4-dimethyl-SCHEMBL1782658
Cross References
Trusted external identifiers retained for this final record.
Cas
5932-91-2
Herb
HBIN009952
Tcmsp
MOL013298
Sym Map
SMIT13968
Pub Chem
22218
Tcmbank
TCMBANKIN033986
Etcm Ingredient
4,4-DIMETHYLHEXANAL
Itcmdb Generated
ITX-INGREDIENT-68C04188320B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16O/c1-4-8(2,3)6-5-7-9/h7H,4-6H2,1-3H3
Mol Wt
128.215
Cas Id
5932-91-2
Smiles
CCC(C)(C)CCC=O
Mol Log P
2.401700000000001
Version
v1,v2
In Ch Ikey
LIARQDWTSIPOCX-UHFFFAOYSA-N
Ob Score
29.35829.3582388929.358239
Suppress
0
Num Hdonors
0
Drug Likeness
0.531
Num Hacceptors
1
Isomeric Smiles
CCC(C)(C)CCC=O
Molecule Weight
128.24
Canonical Smiles
CCC(C)(C)CCC=O
Herb Alias Names
5932-91-2Hexanal, 4,4-dimethyl-4,4-dimethyl hexanal4,4-Dimethylhexanal #SCHEMBL1782658DTXSID90208058DB-305222EN300-1843584
Molecular Weight
128.120
Molecular Weight
128.21
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.531