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
- 66902
- Core Entity Id
- 129551
- Source Entity Count
- 1
- Preferred Name
- 2,2-Dimethyl-3-heptanone
- Name En
- Pubchem Id
- 140472
- Smiles Canonical
- CCCCC(=O)C(C)(C)C
- Molecular Formula
- C9H18O
- Molecular Weight
- 142.1400
- Inchikey
- ZLMHETMAEHQFHK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H18O/c1-5-6-7-8(10)9(2,3)4/h5-7H2,1-4H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7000
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 17.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2-Dimethyl-3-heptanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
2,2-Dimethyl-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-524110AAD388
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
142.140
Molecular Formula
C9H18O
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.592