2-isopropylmalic acid
precursor
Showing entry for 2-isopropylmalic acid
Identification
- PhytoHub ID
- PHUB001957
- Name
- 2-isopropylmalic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 176.168
- Monoisotopic Mass
- 176.068473486
- Chemical Formula
- C7H12O5
- IUPAC Name
- 2-hydroxy-2-(propan-2-yl)butanedioic acid
- InChI Key
- BITYXLXUCSKTJS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
- SMILES
CC(C)C(O)(CC(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.81e+02 g/l
- LogS (ALOGPS)
- 0.01
- LogP (ALOGPS)
- -0.29
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 94.83000000000001
- Refractivity
- 38.58409999999999
- Polarizability
- 16.375472786453557
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.140578200901909
- pKa (strongest acidic)
- 3.629835264652625
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available