Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 134
- Core Entity Id
- 1320
- Source Entity Count
- 1
- Preferred Name
- 2,2,3,3-tetramethylpentane
- Name En
- Pubchem Id
- 92723
- Smiles Canonical
- CCC(C)(C)C(C)(C)C
- Molecular Formula
- C9H20
- Molecular Weight
- 128.2590
- Inchikey
- QUKOJKFJIHSBKV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H20/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3
- Isomeric Smiles
- CCC(C)(C)C(C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4687
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2,3,3-Tetramethylpentane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2,3,3-tetramethylpentane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2,3,3-tetramethylpentane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2,3,3-tetramethyl-pentane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,3,3-tetramethyl-pentane
Role
alias
Source
HERB_v2
Preferred
No
Name
7154-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7154-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATL6HVV37B
Role
alias
Source
HERB_v2
Preferred
No
Name
ATL6HVV37B
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60221779
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60221779
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 73970
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 73970
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentane, 2,2,3,3-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentane, 2,2,3,3-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentane, 2,2,3,3-tetramethyl- (8CI)(9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentane, 2,2,3,3-tetramethyl- (8CI)(9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ATL6HVV37B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ATL6HVV37B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2,3,3-tetramethyl-pentane7154-79-2ATL6HVV37BDTXSID60221779NSC 73970Pentane, 2,2,3,3-tetramethyl-Pentane, 2,2,3,3-tetramethyl- (8CI)(9CI)UNII-ATL6HVV37B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003639
Npass
NPC258482
Tcmid
40677
Pub Chem
92723
Tcmbank
TCMBANKIN010957
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H20/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3
Mol Wt
128.259
Smiles
CCC(C)(C)C(C)(C)C
Mol Log P
3.468700000000003
In Ch Ikey
QUKOJKFJIHSBKV-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.507
Num Hacceptors
0
Isomeric Smiles
CCC(C)(C)C(C)(C)C
Canonical Smiles
CCC(C)(C)C(C)(C)C
Herb Alias Names
7154-79-2Pentane, 2,2,3,3-tetramethyl-ATL6HVV37BUNII-ATL6HVV37BNSC 73970NSC-73970Pentane, 2,2,3,3-tetramethyl- (8CI)(9CI)DTXSID602217792,2,3,3-tetramethyl-pentane
Molecular Weight
128.25 g/mol
Molecular Formula
C9H20
Molecular Formula
C9H20
Num Rotatable Bonds
1