Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4740
- Core Entity Id
- 8461
- Source Entity Count
- 1
- Preferred Name
- 3-methylundecane
- Name En
- Pubchem Id
- 13845
- Smiles Canonical
- CCCCCCCCC(C)CC(C)C
- Molecular Formula
- C12H26
- Molecular Weight
- 170.3400
- Inchikey
- AFELDWXNIFIYOC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3
- Isomeric Smiles
- CCCCCCCCC(C)CC
- Cas Id
- 1002-43-3
- Ob Score
- 6.5740
- Mol Logp
- 4.7831
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3- Methyl-Undecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3- Methyl-Undecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3- methyl-Undecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-undecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylundecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylundecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Butyl-3-ethylimidazolium 1,1,2,2-tetrafluoroethanesulfonate, >98%
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butyl-3-ethylimidazolium 1,1,2,2-tetrafluoroethanesulfonate, >98%
Role
alias
Source
itcmdb_public
Preferred
No
Name
1002-43-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1002-43-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dimethyldodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dimethyl-dodecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethyl-decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethyl-decane
Role
alias
Source
HERB_v2
Preferred
No
Name
6117-99-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6117-99-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229432
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229432
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00285890
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00285890
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40811258
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40811258
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40862508
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40862508
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90334801
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90334801
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, ethylmethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonane, ethylmethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecane, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecane, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3- Methyl-Undecane3-methyl-undecane1-Butyl-3-ethylimidazolium 1,1,2,2-tetrafluoroethanesulfonate, >98%1002-43-32,4-Dimethyldodecane2,4-dimethyl-dodecane2-Ethyl-decane6117-99-3CHEBI:229432DTXCID00285890DTXCID40811258DTXSID40862508DTXSID90334801Nonane, ethylmethyl-Undecane, 3-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
1002-43-3
Herb
HBIN008973HBIN008974
Npass
NPC158876
Tcmid
3262938687
Tcmsp
MOL005295
Sym Map
SMIT07076SMIT21073
Pub Chem
13845521960
Tcmbank
TCMBANKIN060948
Etcm Ingredient
3-methylundecane
Itcmdb Generated
ITX-INGREDIENT-14A7D07A15A2ITX-INGREDIENT-91D3432710D5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3InChI=1S/C14H30/c1-5-6-7-8-9-10-11-14(4)12-13(2)3/h13-14H,5-12H2,1-4H3
Mol Wt
170.34198.394
Cas Id
1002-43-3
Smiles
CCCCCCCCC(C)CC(C)C
Mol Log P
4.7831000000000055.419200000000005
Version
v1,v2v2
In Ch Ikey
AFELDWXNIFIYOC-UHFFFAOYSA-NHTZWVZNRDDOFEI-UHFFFAOYSA-N
Ob Score
6.5746.574352716.574353
Suppress
0
Num Hdonors
0
Drug Likeness
0.4340.46
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCC(C)CCCCCCCCCCC(C)CC(C)C
Molecule Weight
170.38
Canonical Smiles
CCCCCCCCC(C)CCCCCCCCCCC(C)CC(C)C
Herb Alias Names
1002-43-3Undecane, 3-methyl-2-Ethyl-decaneDTXSID408625081-Butyl-3-ethylimidazolium 1,1,2,2-tetrafluoroethanesulfonate, >98%Nonane, ethylmethyl-Undecane, 3methylUndecane,3-methyl-DTXCID40811258
Molecular Weight
170.200
Molecular Weight
198.39 g/mol
Molecular Formula
C12H26
Molecular Formula
C14H30
Molecular Formula
C12H26C14H30
Num Rotatable Bonds
89
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.460