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113641-69-3 | 2-Propenoic acid, 3-phenyl-, (E)-, compd. with N,N-diethylethanamine (1:1) (9CI)
CAS No: 113641-69-3 Catalog No: AG00097G MDL No:
Product Description
Catalog Number:
AG00097G
Chemical Name:
2-Propenoic acid, 3-phenyl-, (E)-, compd. with N,N-diethylethanamine (1:1) (9CI)
CAS Number:
113641-69-3
Molecular Formula:
C15H23NO2
Molecular Weight:
249.3486
IUPAC Name:
N,N-diethylethanamine;3-phenylprop-2-enoic acid
InChI:
InChI=1S/C9H8O2.C6H15N/c10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-7H,(H,10,11);4-6H2,1-3H3
InChI Key:
YCGRICUCUQLNGD-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/c1ccccc1.CCN(CC)CC
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.173g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.354g/mol
Monoisotopic Mass:
249.173g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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