3,7-dimethyl-2,6-octadienedial
Showing entry for 3,7-dimethyl-2,6-octadienedial
Identification
- PhytoHub ID
- PHUB001806
- Name
- 3,7-dimethyl-2,6-octadienedial
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 166.22
- Monoisotopic Mass
- 166.099379691
- Chemical Formula
- C10H14O2
- IUPAC Name
- (2E,6E)-2,6-dimethylocta-2,6-dienedial
- InChI Key
- GRHWFPUCRVCMRY-TXFIJWAUSA-N
- InChI Identifier
InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+
- SMILES
C\C(CC\C=C(/C)C=O)=C/C=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.17e-01 g/l
- LogS (ALOGPS)
- -2.51
- LogP (ALOGPS)
- 2.22
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 34.14
- Refractivity
- 50.91589999999999
- Polarizability
- 18.84126397354216
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.809786723788985
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Citral (E) | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Acyclic monoterpenoids
- Alternative Parent Names
- ["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
- External Descriptor Annotations
- ["Linear monoterpenes", "dialdehyde", "enal", "monoterpenoid"]
- Substituent Names
- ["Acyclic monoterpenoid", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Citral (E) | Ginseng | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Citral (E) | 3,7-dimethyl-2,6-octadienedial | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H14O2 | 166.099379691 |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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