Metabolite Heptanoate
- Name
- Heptanoate
- Description
- Not Available
- Structure
Structure for Heptanoate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 129.18
Monoisotopic: 129.092103239 - Chemical Formula
- C7H13O2
- InChI Key
- MNWFXJYAOYHMED-UHFFFAOYSA-M
- InChI
- InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1
- IUPAC Name
- heptanoate
- SMILES
- CCCCCCC([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.66791 predictedDeepCCS 1.0 (2019) [M+H]+ 142.584 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.48308 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 84004
- BindingDB
- 50240408
- ChEBI
- 32362
- Wikipedia
- Heptanoic_acid
- Predicted Properties
Property Value Source Water Solubility 3.33 mg/mL ALOGPS logP 2.45 ALOGPS logP 2.26 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 5.15 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 46.51 m3·mol-1 Chemaxon Polarizability 14.89 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon