Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 67911
- Core Entity Id
- 130560
- Source Entity Count
- 1
- Preferred Name
- 3,6-dimethyloctane
- Name En
- Pubchem Id
- 85927
- Smiles Canonical
- CCC(C)CCC(C)CC
- Molecular Formula
- C10H22
- Molecular Weight
- 142.1700
- Inchikey
- JEEQUUSFXYRPRK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H22/c1-5-9(3)7-8-10(4)6-2/h9-10H,5-8H2,1-4H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.1000
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,6-dimethyloctane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3,6-dimethyloctane
Itcmdb Generated
ITX-INGREDIENT-CD32F211BF87
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
142.170
Molecular Formula
C10H22
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.547