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151329-39-4 | Benzoic acid, 4-[3-(1,1-dimethylethoxy)-3-oxo-1-propen-1-yl]-
CAS No: 151329-39-4 Catalog No: AG001NA1 MDL No:
Product Description
Catalog Number:
AG001NA1
Chemical Name:
Benzoic acid, 4-[3-(1,1-dimethylethoxy)-3-oxo-1-propen-1-yl]-
CAS Number:
151329-39-4
Molecular Formula:
C14H16O4
Molecular Weight:
248.2744
IUPAC Name:
4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoic acid
InChI:
InChI=1S/C14H16O4/c1-14(2,3)18-12(15)9-6-10-4-7-11(8-5-10)13(16)17/h4-9H,1-3H3,(H,16,17)
InChI Key:
BZUPIVMMIUZGDI-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)C=Cc1ccc(cc1)C(=O)O
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.105g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.278g/mol
Monoisotopic Mass:
248.105g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.7
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