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1(3H)-Isobenzofuranone, 3-butylidene-

PubChem CID: 62368

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Compound Synonyms 3-Butylidenephthalide, Butylidenephthalide, 3-Butylidene phthalide, 1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-, DTXSID9060281, (Z)-3-Butylidenephthalide, 3-butylidene-2-benzofuran-1-one, cis-Butylidenephthalide, (Z)-Butylidenephthalide, DTXCID2041836, WMBOCUXXNSOQHM-UHFFFAOYSA-N, XCA91731, AKOS028108549, N-BUTYLIDENEPHTHALIDE, (E)+(Z), DB-315286, NS00080374, Q27289065
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 14.0
Isotope Atom Count 0.0
Molecular Complexity 255.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-butylidene-2-benzofuran-1-one
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C12H12O2
Prediction Swissadme 0.0
Inchi Key WMBOCUXXNSOQHM-UHFFFAOYSA-N
Fcsp3 0.25
Logs -4.954
Rotatable Bond Count 2.0
Logd 6.099
Compound Name 1(3H)-Isobenzofuranone, 3-butylidene-
Prediction Hob Swissadme 0.0
Exact Mass 188.084
Formal Charge 0.0
Monoisotopic Mass 188.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 188.22
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -3.195544057142857
Inchi InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3
Smiles CCCC=C1C2=CC=CC=C2C(=O)O1
Nring 0.0
Defined Bond Stereocenter Count 0.0