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Isoobutasilactone

PubChem CID: 5318618

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Compound Synonyms Isoobutasilactone, CHEMBL490166, (3E,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-one
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 368.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3E,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-one
Prediction Hob 1.0
Xlogp 5.1
Molecular Formula C17H26O3
Prediction Swissadme 0.0
Inchi Key OFUXNQJZVMQBJO-QJPKHSJYSA-N
Fcsp3 0.5882352941176471
Logs -3.502
Rotatable Bond Count 10.0
Logd 3.507
Compound Name Isoobutasilactone
Prediction Hob Swissadme 0.0
Exact Mass 278.188
Formal Charge 0.0
Monoisotopic Mass 278.188
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 278.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -4.137930399999999
Inchi InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13+/t16-/m1/s1
Smiles C=CCCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O
Nring 1.0
Defined Bond Stereocenter Count 1.0