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116118-63-9 | 2-Heptanone, 4-hydroxy-3-methylene-7-(5-methyl-2-furanyl)-
CAS No: 116118-63-9 Catalog No: AG000BNX MDL No:
Product Description
Catalog Number:
AG000BNX
Chemical Name:
2-Heptanone, 4-hydroxy-3-methylene-7-(5-methyl-2-furanyl)-
CAS Number:
116118-63-9
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
4-hydroxy-7-(5-methylfuran-2-yl)-3-methylideneheptan-2-one
InChI:
InChI=1S/C13H18O3/c1-9-7-8-12(16-9)5-4-6-13(15)10(2)11(3)14/h7-8,13,15H,2,4-6H2,1,3H3
InChI Key:
FVVIBLMJVOHJBL-UHFFFAOYSA-N
SMILES:
Cc1ccc(o1)CCCC(C(=C)C(=O)C)O
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
50.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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