HEPTYL CINNAMATE

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Molecule Category Free-form
UNII 865A76T2CD
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DCXNRXBLAGAHIL-OUKQBFOZSA-N
Smiles CCCCCCCOC(=O)\C=C\c1ccccc1
InChI
InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22O2
Molecular Weight 246.34
AlogP 4.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2271266
FDA SRS 865A76T2CD
PubChem 6435839
SureChEMBL SCHEMBL2290285
CONTENTS