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116541-16-3 | 1(3H)-Isobenzofuranone, 3-butylidene-4-methoxy-, (3Z)-
CAS No: 116541-16-3 Catalog No: AG000CQZ MDL No:
Product Description
Catalog Number:
AG000CQZ
Chemical Name:
1(3H)-Isobenzofuranone, 3-butylidene-4-methoxy-, (3Z)-
CAS Number:
116541-16-3
Molecular Formula:
C13H14O3
Molecular Weight:
218.2485
IUPAC Name:
3-butylidene-4-methoxy-2-benzofuran-1-one
InChI:
InChI=1S/C13H14O3/c1-3-4-7-11-12-9(13(14)16-11)6-5-8-10(12)15-2/h5-8H,3-4H2,1-2H3
InChI Key:
DQDDLJJXYHAFNQ-UHFFFAOYSA-N
SMILES:
CCC/C=C/1\OC(=O)c2c1c(OC)ccc2
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.094g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.252g/mol
Monoisotopic Mass:
218.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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