Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 777
- Core Entity Id
- 4057
- Source Entity Count
- 1
- Preferred Name
- 2,4-dimethylheptane
- Name En
- Pubchem Id
- 16656
- Smiles Canonical
- CCCC(C)CC(C)C
- Molecular Formula
- C9H20
- Molecular Weight
- 128.2590
- Inchikey
- AUKVIBNBLXQNIZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
- Isomeric Smiles
- CCCC(C)CC(C)C
- Cas Id
- 2213-23-2
- Ob Score
- 35.8960
- Mol Logp
- 3.4687
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dimethylheptane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4-Dimethyl heptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-Dimethylheptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-dimethylheptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dimethylheptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heptane,2,4-dimethyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heptane,2,4-dimethyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-DIMETHYLHEPTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-DIMETHYLHEPTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2213-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2213-23-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AUKVIBNBLXQNIZ-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
AUKVIBNBLXQNIZ-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAA21323
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAA21323
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:141558
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:141558
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10862873
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10862873
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 2,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 2,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000612
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000612
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00048738
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00048738
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-Dimethyl heptaneHeptane,2,4-dimethyl-2213-23-2AUKVIBNBLXQNIZ-UHFFFAOYSA-CAA21323CHEBI:141558DTXSID10862873Heptane, 2,4-dimethyl-LMFA11000612MFCD00048738
Cross References
Trusted external identifiers retained for this final record.
Cas
2213-23-2
Herb
HBIN004357HBIN029098
Npass
NPC134603
Tcmid
40542
Tcmsp
MOL007876
Sym Map
SMIT09233
Pub Chem
16656
Etcm Ingredient
2,4-Dimethyl heptane
Itcmdb Generated
ITX-INGREDIENT-975B1CA73144
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
Mol Wt
128.259
Cas Id
2213-23-2
Mol Log P
3.468700000000003
Version
v1,v2
In Ch Ikey
AUKVIBNBLXQNIZ-UHFFFAOYSA-N
Ob Score
35.89635.89632594
Suppress
0
Num Hdonors
0
Drug Likeness
0.544
Num Hacceptors
0
Isomeric Smiles
CCCC(C)CC(C)C
Molecule Weight
128.29
Canonical Smiles
CCCC(C)CC(C)C
Herb Alias Names
2213-23-2Heptane, 2,4-dimethyl-MFCD00048738heptane, 2,4-dimethylAUKVIBNBLXQNIZ-UHFFFAOYSA-DTXSID10862873CHEBI:141558CAA21323LMFA11000612
Molecular Weight
128.160
Molecular Formula
C9H20
Molecular Formula
C9H20
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.544