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
- 67929
- Core Entity Id
- 130578
- Source Entity Count
- 1
- Preferred Name
- 3,7-Dimethyl-6-nonen-1-ol acetate
- Name En
- Pubchem Id
- 5363308
- Smiles Canonical
- CCC(=CCCC(C)CCOC(=O)C)C
- Molecular Formula
- C13H24O2
- Molecular Weight
- 212.1800
- Inchikey
- XWIYCKNKJXJOIR-YRNVUSSQSA-N
- Inchi
- InChI=1S/C13H24O2/c1-5-11(2)7-6-8-12(3)9-10-15-13(4)14/h7,12H,5-6,8-10H2,1-4H3/b11-7+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.2000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,7-Dimethyl-6-nonen-1-ol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3,7-Dimethyl-6-nonen-1-ol acetate
Itcmdb Generated
ITX-INGREDIENT-FE420679B5FA
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
212.180
Molecular Formula
C13H24O2
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.475