Synonyms: C18:0
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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2
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Hydrogen bond donors
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1
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Rotatable bonds
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16
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Topological polar surface area
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37.3
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Molecular weight
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284.27
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XLogP
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8.71
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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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CCCCCCCCCCCCCCCCCC(=O)O
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Isomeric SMILES
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CCCCCCCCCCCCCCCCCC(=O)O
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InChI
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InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
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InChI Key
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QIQXTHQIDYTFRH-UHFFFAOYSA-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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