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81069-42-3 | Benzoic acid, 4-[(1E)-3-ethoxy-3-oxo-1-propenyl]-, methyl ester
CAS No: 81069-42-3 Catalog No: AG005623 MDL No:
Product Description
Catalog Number:
AG005623
Chemical Name:
Benzoic acid, 4-[(1E)-3-ethoxy-3-oxo-1-propenyl]-, methyl ester
CAS Number:
81069-42-3
Molecular Formula:
C13H14O4
Molecular Weight:
234.2479
IUPAC Name:
methyl 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
InChI:
InChI=1S/C13H14O4/c1-3-17-12(14)9-6-10-4-7-11(8-5-10)13(15)16-2/h4-9H,3H2,1-2H3
InChI Key:
UAXXPGHZSHMJEM-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C=C/c1ccc(cc1)C(=O)OC
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.089g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.251g/mol
Monoisotopic Mass:
234.089g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.8
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