Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1202
- Core Entity Id
- 4530
- Source Entity Count
- 1
- Preferred Name
- 2,6,11-trimethyldodecane
- Name En
- Pubchem Id
- 35768
- Smiles Canonical
- CC(C)CCCCC(C)CCCC(C)C
- Molecular Formula
- C15H32
- Molecular Weight
- 212.4210
- Inchikey
- FONXOARHSFUBAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3
- Isomeric Smiles
- CC(C)CCCCC(C)CCCC(C)C
- Cas Id
- 31295-56-4
- Ob Score
- 14.1919
- Mol Logp
- 5.6652
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6,11-Trimethyldodecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,11-trimethyl dodecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6,11-trimethyldodecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,11-trimethyldodecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6,11-trimethyldodecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,11-TETRAMETHYLDODECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,11-TETRAMETHYLDODECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,11-trimethyl dodecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,11-trimethyl dodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,11-trimethyl dodecane
Role
alias
Source
TCMBank
Preferred
No
Name
31295-56-4
Role
alias
Source
HERB_v2
Preferred
No
Name
31295-56-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132283
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132283
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60865591
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60865591
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecane, 2,6,11-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecane, 2,6,11-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecane,2,6,11-trimethyl
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA11000682
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000682
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00096197
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00096197
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6,11-trimethyl dodecane2,6,11-TETRAMETHYLDODECANE31295-56-4CHEBI:132283DTXSID60865591Dodecane, 2,6,11-trimethyl-Dodecane,2,6,11-trimethylLMFA11000682NS00096197
Cross References
Trusted external identifiers retained for this final record.
Cas
31295-56-4
Herb
HBIN004833
Npass
NPC240575
Tcmid
405984059940600
Tcmsp
MOL005819MOL010731
Sym Map
SMIT07523SMIT11731
Tcm Id
8838
Pub Chem
35768
Tcmbank
TCMBANKIN059257
Etcm Ingredient
2,6,11-trimethyl dodecane
Itcmdb Generated
ITX-INGREDIENT-8A471FDC940B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3
Mol Wt
212.421
Cas Id
31295-56-4
Smiles
CC(C)CCCCC(C)CCCC(C)C
Mol Log P
5.665200000000006
Version
v1,v2
In Ch Ikey
FONXOARHSFUBAN-UHFFFAOYSA-N
Ob Score
14.19188214.1918822814.192
Suppress
0
Num Hdonors
0
Drug Likeness
0.432
Num Hacceptors
0
Isomeric Smiles
CC(C)CCCCC(C)CCCC(C)C
Molecule Weight
212.47
Canonical Smiles
CC(C)CCCCC(C)CCCC(C)C
Herb Alias Names
31295-56-4Dodecane, 2,6,11-trimethyl-2,6,11-trimethyl dodecaneDTXSID60865591CHEBI:1322832,6,11-TETRAMETHYLDODECANELMFA11000682NS00096197
Molecular Weight
212.250
Molecular Weight
212.41 g/mol
Molecular Formula
C15H32
Molecular Formula
C15H32
Molecular Formula
C15H32
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.432