Synonyms: 1,2-dioctanoyl-sn-glycerol
Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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1
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Rotatable bonds
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18
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Topological polar surface area
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72.83
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Molecular weight
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344.26
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XLogP
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5.8
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No. Lipinski's rules broken
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2
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)CO
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Isomeric SMILES
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CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CO
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InChI
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InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1
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InChI Key
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ZQBULZYTDGUSSK-KRWDZBQOSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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