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115772-61-7 | 2-Butene-1,1-diol, 4,4-dimethoxy-3-methyl-, diacetate, (Z)- (9CI)
CAS No: 115772-61-7 Catalog No: AG000GUS MDL No:
Product Description
Catalog Number:
AG000GUS
Chemical Name:
2-Butene-1,1-diol, 4,4-dimethoxy-3-methyl-, diacetate, (Z)- (9CI)
CAS Number:
115772-61-7
Molecular Formula:
C11H18O6
Molecular Weight:
246.2570
IUPAC Name:
acetic acid;4,4-dimethoxy-3-methylbut-2-ene-1,1-diol
InChI:
InChI=1S/C7H14O4.2C2H4O2/c1-5(4-6(8)9)7(10-2)11-3;2*1-2(3)4/h4,6-9H,1-3H3;2*1H3,(H,3,4)
InChI Key:
AJVSFNACJVSVRY-UHFFFAOYSA-N
SMILES:
COC(/C(=C\C(OC(=O)C)OC(=O)C)/C)OC
Properties
Complexity:
157
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.131g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
282.289g/mol
Monoisotopic Mass:
282.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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