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129009-94-5 | Benzoic acid, 4,4'-(3-oxo-1,4-pentadiene-1,5-diyl)bis-, dimethyl ester
CAS No: 129009-94-5 Catalog No: AG000YS3 MDL No:
Product Description
Catalog Number:
AG000YS3
Chemical Name:
Benzoic acid, 4,4'-(3-oxo-1,4-pentadiene-1,5-diyl)bis-, dimethyl ester
CAS Number:
129009-94-5
Molecular Formula:
C21H18O5
Molecular Weight:
350.3646
IUPAC Name:
methyl 4-[5-(4-methoxycarbonylphenyl)-3-oxopenta-1,4-dienyl]benzoate
InChI:
InChI=1S/C21H18O5/c1-25-20(23)17-9-3-15(4-10-17)7-13-19(22)14-8-16-5-11-18(12-6-16)21(24)26-2/h3-14H,1-2H3
InChI Key:
VPJRXBHPBXCPQN-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C=CC(=O)C=Cc1ccc(cc1)C(=O)OC
Properties
Complexity:
499
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.115g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.37g/mol
Monoisotopic Mass:
350.115g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
3.8
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