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89645-31-8 | 2,4-Heptadienedioic acid, 2-methyl-, diethyl ester, (E,E)-
CAS No: 89645-31-8 Catalog No: AG003VRY MDL No:
Product Description
Catalog Number:
AG003VRY
Chemical Name:
2,4-Heptadienedioic acid, 2-methyl-, diethyl ester, (E,E)-
CAS Number:
89645-31-8
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
IUPAC Name:
diethyl 2-methylhepta-2,4-dienedioate
InChI:
InChI=1S/C12H18O4/c1-4-15-11(13)9-7-6-8-10(3)12(14)16-5-2/h6-8H,4-5,9H2,1-3H3
InChI Key:
ADIUUNNNBDTDOU-UHFFFAOYSA-N
SMILES:
CCOC(=O)C/C=C/C=C(/C(=O)OCC)\C
Properties
Complexity:
289
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:
8
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.1
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