Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6206
- Core Entity Id
- 10080
- Source Entity Count
- 1
- Preferred Name
- 4-methyldodecane
- Name En
- Pubchem Id
- 521958
- Smiles Canonical
- CCCCCCCCC(C)CCC
- Molecular Formula
- C13H28
- Molecular Weight
- 184.3670
- Inchikey
- UZTXSMATBUWDDZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3
- Isomeric Smiles
- CCCCCCCCC(C)CCC
- Cas Id
- 6117-97-1
- Ob Score
- 6.3890
- Mol Logp
- 5.1732
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methyldodecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Methyldodecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Methyldodecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Methyldodecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methyldodecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methyldodecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methyl-Dodecane
Role
alias
Source
TCMBank
Preferred
No
Name
6117-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6117-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229452
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229452
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0205047
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0205047
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9032325
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID9032325
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID1058638
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID1058638
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecane, 4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecane, 4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
M0238
Role
alias
Source
HERB_v2
Preferred
No
Name
M0238
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00048968
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00048968
Role
alias
Source
itcmdb_public
Preferred
No
Name
T72705
Role
alias
Source
itcmdb_public
Preferred
No
Name
T72705
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-methyl-Dodecane6117-97-1CHEBI:229452CS-0205047DTXCID9032325DTXSID1058638Dodecane, 4-methyl-M0238MFCD00048968T72705
Cross References
Trusted external identifiers retained for this final record.
Cas
6117-97-1
Herb
HBIN010693
Tcmsp
MOL005296
Sym Map
SMIT07077
Pub Chem
521958
Tcmbank
TCMBANKIN033244
Etcm Ingredient
4-Methyldodecane
Itcmdb Generated
ITX-INGREDIENT-76AC155756F4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3
Mol Wt
184.367
Cas Id
6117-97-1
Smiles
CCCCCCCCC(C)CCC
Mol Log P
5.173200000000005
Version
v1,v2
In Ch Ikey
UZTXSMATBUWDDZ-UHFFFAOYSA-N
Ob Score
6.3896.3894876.389487134
Suppress
0
Num Hdonors
0
Drug Likeness
0.433
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCC(C)CCC
Molecule Weight
184.41
Canonical Smiles
CCCCCCCCC(C)CCC
Herb Alias Names
6117-97-1Dodecane, 4-methyl-DTXSID1058638DTXCID9032325CHEBI:229452MFCD00048968CS-0205047M0238T72705
Molecular Weight
184.220
Molecular Weight
184.36
Molecular Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.433