Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 529
- Core Entity Id
- 3781
- Source Entity Count
- 1
- Preferred Name
- 2,3-dimethyl-nonane
- Name En
- Pubchem Id
- 520397
- Smiles Canonical
- CCCCCCC(C)C(C)C
- Molecular Formula
- C11H24
- Molecular Weight
- 156.3130
- Inchikey
- IGJRNTLDWLTHCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H24/c1-5-6-7-8-9-11(4)10(2)3/h10-11H,5-9H2,1-4H3
- Isomeric Smiles
- CCCCCCC(C)C(C)C
- Cas Id
- Ob Score
- 17.9890
- Mol Logp
- 4.2489
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dimethyl-Nonane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dimethyl-Nonane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-dimethyl-Nonane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dimethyl-Nonane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dimethyl-nonane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dimethyl-nonane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-Dimethylnonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dimethylnonane
Role
alias
Source
HERB_v2
Preferred
No
Name
2884-06-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2884-06-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50285426
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50285426
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40334336
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40334336
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000677
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000677
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, 2,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonane, 2,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-Dimethylnonane2884-06-2DTXCID50285426DTXSID40334336LMFA11000677Nonane, 2,3-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004068
Tcmsp
MOL009809
Sym Map
SMIT10892
Pub Chem
520397
Tcmbank
TCMBANKIN017265
Etcm Ingredient
2,3-dimethyl-Nonane
Itcmdb Generated
ITX-INGREDIENT-2DA6D9A248D6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H24/c1-5-6-7-8-9-11(4)10(2)3/h10-11H,5-9H2,1-4H3
Mol Wt
156.313
Smiles
CCCCCCC(C)C(C)C
Mol Log P
4.248900000000003
Version
v1,v2
In Ch Ikey
IGJRNTLDWLTHCQ-UHFFFAOYSA-N
Ob Score
17.98917.98912317.98912336
Suppress
0
Num Hdonors
0
Drug Likeness
0.504
Num Hacceptors
0
Isomeric Smiles
CCCCCCC(C)C(C)C
Molecule Weight
156.35
Canonical Smiles
CCCCCCC(C)C(C)C
Herb Alias Names
2,3-DimethylnonaneNonane, 2,3-dimethyl-2884-06-2DTXSID40334336DTXCID50285426LMFA11000677
Molecular Weight
156.190
Molecular Weight
156.31 g/mol
Molecular Formula
C11H24
Molecular Formula
C11H24
Molecular Formula
C11H24
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.504