Relationship Network
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5692
- Core Entity Id
- 9516
- Source Entity Count
- 1
- Preferred Name
- 4,6-dimethyl-dodecan
- Name En
- Pubchem Id
- 545627
- Smiles Canonical
- CCCCCCC(C)CC(C)CCC
- Molecular Formula
- C14H30
- Molecular Weight
- 198.3940
- Inchikey
- FNUQJWPIADDMRS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3
- Isomeric Smiles
- CCCCCCC(C)CC(C)CCC
- Cas Id
- 61141-72-8
- Ob Score
- 3.1690
- Mol Logp
- 5.4192
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,6-Dimethyl-Dodecan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,6-dimethyl-Dodecan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,6-dimethyl-dodecan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,6-dimethyl-dodecan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,6-Dimethyldodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6-Dimethyldodecane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
61141-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
61141-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:84249
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:84249
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70873324
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70873324
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecane, 4,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecane, 4,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FNUQJWPIADDMRS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FNUQJWPIADDMRS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000691
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000691
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27157617
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27157617
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,6-Dimethyldodecane4,6-Dimethyldodecane #61141-72-8CHEBI:84249DTXSID70873324Dodecane, 4,6-dimethyl-FNUQJWPIADDMRS-UHFFFAOYSA-NLMFA11000691Q27157617
Cross References
Trusted external identifiers retained for this final record.
Cas
61141-72-8
Herb
HBIN010076HBIN010077
Npass
NPC115247
Tcmid
408166342
Tcmsp
MOL009819
Sym Map
SMIT10902SMIT15165
Pub Chem
545627
Tcmbank
TCMBANKIN060901
Etcm Ingredient
4,6-dimethyl-Dodecan
Itcmdb Generated
ITX-INGREDIENT-11206992194A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3
Mol Wt
198.394
Cas Id
61141-72-8
Smiles
CCCCCCC(C)CC(C)CCC
Mol Log P
5.419200000000005
Version
v1,v2
In Ch Ikey
FNUQJWPIADDMRS-UHFFFAOYSA-N
Ob Score
3.1693.169253656
Suppress
0
Num Hdonors
0
Drug Likeness
0.434
Num Hacceptors
0
Isomeric Smiles
CCCCCCC(C)CC(C)CCC
Molecule Weight
198.44
Canonical Smiles
CCCCCCC(C)CC(C)CCC
Herb Alias Names
4,6-Dimethyldodecane61141-72-8Dodecane, 4,6-dimethyl-4,6-Dimethyl dodecane4,6-Dimethyldodecane #CHEBI:84249DTXSID70873324FNUQJWPIADDMRS-UHFFFAOYSA-NLMFA11000691Q27157617
Molecular Weight
198.230
Molecular Weight
198.39 g/mol
Molecular Formula
C14H30
Molecular Formula
C14H30
Molecular Formula
C14H30
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.084
Quantitative Estimate Of Drug Likeness（Qed）
0.434