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100613-36-3 | 1,3-Butanedione, 1-(3,4,5-trimethoxyphenyl)-
CAS No: 100613-36-3 Catalog No: AG0002I2 MDL No:
Product Description
Catalog Number:
AG0002I2
Chemical Name:
1,3-Butanedione, 1-(3,4,5-trimethoxyphenyl)-
CAS Number:
100613-36-3
Molecular Formula:
C13H16O5
Molecular Weight:
252.2631
IUPAC Name:
1-(3,4,5-trimethoxyphenyl)butane-1,3-dione
InChI:
InChI=1S/C13H16O5/c1-8(14)5-10(15)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7H,5H2,1-4H3
InChI Key:
RLECIGKIHMADPU-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)C(=O)CC(=O)C
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.266g/mol
Monoisotopic Mass:
252.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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