Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27428
- Core Entity Id
- 33673
- Source Entity Count
- 1
- Preferred Name
- Neopentane
- Name En
- Pubchem Id
- 10041
- Smiles Canonical
- CC(C)(C)C
- Molecular Formula
- C5H12
- Molecular Weight
- 72.1510
- Inchikey
- CRSOQBOWXPBRES-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
- Isomeric Smiles
- CC(C)(C)C
- Cas Id
- 463-82-1
- Ob Score
- 54.8780
- Mol Logp
- 2.0524
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neopentane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
NEOPENTANE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neopentane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neopentane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neopentane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(CH3)4C
Role
alias
Source
TCMBank
Preferred
No
Name
1,1,1-Trimethylethane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,1-Trimethylethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,1-Trimethylethane
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-Dimethylpropane
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-Dimethylpropane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethylpropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-Dimethylpropane [UN2044] [Flammable gas]
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-00333 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
463-82-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
463-82-1
Role
alias
Source
HERB_v2
Preferred
No
Name
463-82-1
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1730722
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30358
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-343-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-343-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-343-7
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 110
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 110
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 110
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propane, 2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propane, 2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane, 2,2-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Tetramethylmethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetramethylmethane
Role
alias
Source
TCMBank
Preferred
No
Name
Tetramethylmethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
UN2044
Role
alias
Source
TCMBank
Preferred
No
Name
dimethylpropane
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethylpropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
tert-Pentane
Role
alias
Source
HERB_v2
Preferred
No
Name
tert-Pentane
Role
alias
Source
TCMBank
Preferred
No
Name
tert-Pentane
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(CH3)4C1,1,1-Trimethylethane2,2-Dimethylpropane2,2-Dimethylpropane [UN2044] [Flammable gas]4-01-00-00333 (Beilstein Handbook Reference)463-82-1BRN 1730722CHEBI:30358EINECS 207-343-7HSDB 110Propane, 2,2-dimethyl-TetramethylmethaneUN2044dimethylpropanetert-Pentane
Cross References
Trusted external identifiers retained for this final record.
Cas
463-82-1
Herb
HBIN036710
Tcmsp
MOL008192
Sym Map
SMIT09511
Pub Chem
10041
Tcmbank
TCMBANKIN006118
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
Mol Wt
72.151
Cas Id
463-82-1
Smiles
CC(C)(C)C
Mol Log P
2.0524
Version
v1,v2
In Ch Ikey
CRSOQBOWXPBRES-UHFFFAOYSA-N
Ob Score
54.87854.8782179354.878218
Suppress
0
Num Hdonors
0
Drug Likeness
0.411
Num Hacceptors
0
Isomeric Smiles
CC(C)(C)C
Molecule Weight
72.17
Canonical Smiles
CC(C)(C)C
Herb Alias Names
2,2-Dimethylpropane463-82-1Propane, 2,2-dimethyl-Tetramethylmethanetert-Pentane1,1,1-TrimethylethanedimethylpropaneHSDB 110EINECS 207-343-7
Molecular Weight
72.15
Molecular Formula
C5H12
Molecular Formula
C5H12
Num Rotatable Bonds
0