IngredientID 779
Back to Browse2,4-dimethylpent-2-ene
C7H14
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, literature, qherb, pherb, evidence, and monographs.
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Formula: 12Herb: 1Ingredient: 1Target: 3Links: 16
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C7H14
- Molecular Weight
- 98.1890
- PubChem CID
- 12260
- CAS
- 625-65-0
- InChIKey
- VVCFYASOGFVJFN-UHFFFAOYSA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C7H14
- Molecular Weight
- 98.1890
- PubChem CID
- 12260
- CAS
- 625-65-0
- InChIKey
- VVCFYASOGFVJFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H14/c1-6(2)5-7(3)4/h5-6H,1-4H3
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- CC(C)=CC(C)C
- Isomeric SMILES
- CC(C)=CC(C)C
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- 2.6086
- Polar Surface Area
- 0.0000
- H-bond Donors
- 0
- H-bond Acceptors
- 0
- Rotatable Bonds
- 1
- Drug-likeness
- 0.4420
- Oral Bioavailability Score
- 55.2900
Cross References
Trusted external identifiers associated with this record.
Cas
625-65-0
Herb
HBIN004360
Npass
NPC57464
Tcmsp
MOL011656
Sym Map
SMIT12527
Pub Chem
12260
Tcmbank
TCMBANKIN013755
Etcm Ingredient
2,4-Dimethylpent-2-ene
Itcmdb Generated
ITX-INGREDIENT-91E173FECE81