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113494-72-7 | 2H-Pyran-2-one, 6-(1-hydroxy-3-buten-1-yl)-4-methoxy-3,5-dimethyl-
CAS No: 113494-72-7 Catalog No: AG0008RO MDL No:
Product Description
Catalog Number:
AG0008RO
Chemical Name:
2H-Pyran-2-one, 6-(1-hydroxy-3-buten-1-yl)-4-methoxy-3,5-dimethyl-
CAS Number:
113494-72-7
Molecular Formula:
C12H16O4
Molecular Weight:
224.2530
IUPAC Name:
6-(1-hydroxybut-3-enyl)-4-methoxy-3,5-dimethylpyran-2-one
InChI:
InChI=1S/C12H16O4/c1-5-6-9(13)11-7(2)10(15-4)8(3)12(14)16-11/h5,9,13H,1,6H2,2-4H3
InChI Key:
BAEQHHKOXXNFIT-UHFFFAOYSA-N
SMILES:
C=CCC(c1oc(=O)c(c(c1C)OC)C)O
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.105g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.256g/mol
Monoisotopic Mass:
224.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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