Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 530
- Core Entity Id
- 3782
- Source Entity Count
- 1
- Preferred Name
- 2,3-dimethyl octane
- Name En
- Pubchem Id
- 23531
- Smiles Canonical
- CCCCCC(C)C(C)C
- Molecular Formula
- C10H22
- Molecular Weight
- 142.2860
- Inchikey
- YPMNDMUOGQJCLW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H22/c1-5-6-7-8-10(4)9(2)3/h9-10H,5-8H2,1-4H3
- Isomeric Smiles
- CCCCCC(C)C(C)C
- Cas Id
- 7146-60-3
- Ob Score
- 30.0220
- Mol Logp
- 3.8588
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dimethyl Octane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dimethyl Octane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-dimethyl octane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dimethyl octane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dimethyl octane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dimethyl octane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-DIMETHYLOCTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-DIMETHYLOCTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
7146-60-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7146-60-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10871182
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10871182
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000621
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000621
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 23697
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC23697
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane, 2,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane, 2,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octane,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-DIMETHYLOCTANE7146-60-3DTXSID10871182LMFA11000621NSC 23697NSC23697Octane, 2,3-dimethyl-Octane,3-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
7146-60-3
Herb
HBIN004069
Tcmsp
MOL011551
Sym Map
SMIT12431
Pub Chem
23531
Tcmbank
TCMBANKIN022659
Etcm Ingredient
2,3-dimethyl octane
Itcmdb Generated
ITX-INGREDIENT-D97296BE881C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H22/c1-5-6-7-8-10(4)9(2)3/h9-10H,5-8H2,1-4H3
Mol Wt
142.286
Cas Id
7146-60-3
Smiles
CCCCCC(C)C(C)C
Mol Log P
3.858800000000003
Version
v1,v2
In Ch Ikey
YPMNDMUOGQJCLW-UHFFFAOYSA-N
Ob Score
30.02230.02202630.02202623
Suppress
0
Num Hdonors
0
Drug Likeness
0.511
Num Hacceptors
0
Isomeric Smiles
CCCCCC(C)C(C)C
Molecule Weight
142.32
Canonical Smiles
CCCCCC(C)C(C)C
Herb Alias Names
2,3-DIMETHYLOCTANE7146-60-3Octane, 2,3-dimethyl-2,3 DimethyloctaneNSC23697NSC 23697Octane,3-dimethyl-DTXSID10871182LMFA11000621
Molecular Weight
142.170
Molecular Weight
142.28
Molecular Formula
C10H22
Molecular Formula
C10H22
Molecular Formula
C10H22
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.511