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
- 148
- Core Entity Id
- 1454
- Source Entity Count
- 1
- Preferred Name
- 2,2,4,4-tetramethyloctane
- Name En
- Pubchem Id
- 182333
- Smiles Canonical
- CCCCC(C)(C)CC(C)(C)C
- Molecular Formula
- C12H26
- Molecular Weight
- 170.3400
- Inchikey
- TYUFTNSABIBNRY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26/c1-7-8-9-12(5,6)10-11(2,3)4/h7-10H2,1-6H3
- Isomeric Smiles
- CCCCC(C)(C)CC(C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6390
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2,4,4-Tetramethyloctane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2,4,4-tetramethyloctane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2,4,4-tetramethyloctane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2,4,4,-Tetramethyloctane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,4,4-tetramethyl-octane
Role
alias
Source
HERB_v2
Preferred
No
Name
62183-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
62183-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006274095
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006274095
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70211227
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70211227
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00096350
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00096350
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octane, 2,2,4,4-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane, 2,2,4,4-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2,4,4,-Tetramethyloctane2,2,4,4-tetramethyl-octane62183-79-3AKOS006274095DTXSID70211227NS00096350Octane, 2,2,4,4-tetramethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003652
Npass
NPC49066
Tcmid
40733
Pub Chem
182333
Tcmbank
TCMBANKIN027032
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H26/c1-7-8-9-12(5,6)10-11(2,3)4/h7-10H2,1-6H3
Mol Wt
170.34
Smiles
CCCCC(C)(C)CC(C)(C)C
Mol Log P
4.639000000000005
In Ch Ikey
TYUFTNSABIBNRY-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.576
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)(C)CC(C)(C)C
Canonical Smiles
CCCCC(C)(C)CC(C)(C)C
Herb Alias Names
62183-79-3Octane, 2,2,4,4-tetramethyl-2,2,4,4-tetramethyl-octane2,2,4,4,-TetramethyloctaneDTXSID70211227AKOS006274095NS00096350
Molecular Weight
170.33 g/mol
Molecular Formula
C12H26
Molecular Formula
C12H26
Num Rotatable Bonds
4