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130121-15-2 | 2,4-Hexadienoic acid, 2-methyl-6-oxo-, ethyl ester, (2E,4E)-
CAS No: 130121-15-2 Catalog No: AG000U17 MDL No:
Product Description
Catalog Number:
AG000U17
Chemical Name:
2,4-Hexadienoic acid, 2-methyl-6-oxo-, ethyl ester, (2E,4E)-
CAS Number:
130121-15-2
Molecular Formula:
C9H12O3
Molecular Weight:
168.1898
IUPAC Name:
ethyl 2-methyl-6-oxohexa-2,4-dienoate
InChI:
InChI=1S/C9H12O3/c1-3-12-9(11)8(2)6-4-5-7-10/h4-7H,3H2,1-2H3
InChI Key:
YPLUXBXMFZMAKX-UHFFFAOYSA-N
SMILES:
C/C(=C\C=C\C=O)/C(=O)OCC
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.192g/mol
Monoisotopic Mass:
168.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
1.2
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