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14447-05-3 | 2-Butynedioic acid, 1,4-bis(2-methylpropyl) ester
CAS No: 14447-05-3 Catalog No: AG001JM8 MDL No:
Product Description
Catalog Number:
AG001JM8
Chemical Name:
2-Butynedioic acid, 1,4-bis(2-methylpropyl) ester
CAS Number:
14447-05-3
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
IUPAC Name:
bis(2-methylpropyl) but-2-ynedioate
InChI:
InChI=1S/C12H18O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h9-10H,7-8H2,1-4H3
InChI Key:
AOQQMPOCTZWDQA-UHFFFAOYSA-N
SMILES:
CC(COC(=O)C#CC(=O)OCC(C)C)C
NSC Number:
108049
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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