IngredientID 67126
2-[(2E)-3,7-dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadiene-1,4-dione
C17H22O2
Relationship Network
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Ingredient: 1Target: 4Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 67126
- Core Entity Id
- 129775
- Source Entity Count
- 1
- Preferred Name
- 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadiene-1,4-dione
- Name En
- Pubchem Id
- 642530
- Smiles Canonical
- CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)C
- Molecular Formula
- C17H22O2
- Molecular Weight
- 258.1600
- Inchikey
- VDDALGSXMJYSIM-MDWZMJQESA-N
- Inchi
- InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.2000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 34.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-[(2E)-3,7-dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadiene-1,4-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
2-[(2E)-3,7-dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadiene-1,4-dione
Itcmdb Generated
ITX-INGREDIENT-539005E5E113
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
258.160
Molecular Formula
C17H22O2
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.466