GEMCABENE

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Synonyms
Status
Molecule Category Free-form
UNII B96UX1DDKS
EPA CompTox DTXSID60171407

Structure

InChI Key SDMBRCRVFFHJKR-UHFFFAOYSA-N
Smiles CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O
InChI
InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H30O5
Molecular Weight 302.41
AlogP 3.57
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 83.83
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 21.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2110686
DrugBank DB05123
FDA SRS B96UX1DDKS
PubChem 157692
SureChEMBL SCHEMBL761631
ZINC ZINC000001893031
CONTENTS