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88039-58-1 | Pentanedioic acid, 2-acetyl-4-(phenylmethylene)-, diethyl ester, (E)-
CAS No: 88039-58-1 Catalog No: AG004J55 MDL No:
Product Description
Catalog Number:
AG004J55
Chemical Name:
Pentanedioic acid, 2-acetyl-4-(phenylmethylene)-, diethyl ester, (E)-
CAS Number:
88039-58-1
Molecular Formula:
C18H22O5
Molecular Weight:
318.3643
IUPAC Name:
diethyl 2-acetyl-4-benzylidenepentanedioate
InChI:
InChI=1S/C18H22O5/c1-4-22-17(20)15(11-14-9-7-6-8-10-14)12-16(13(3)19)18(21)23-5-2/h6-11,16H,4-5,12H2,1-3H3
InChI Key:
MGUMLHMJLQEWQS-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C(=C/c1ccccc1)/CC(C(=O)OCC)C(=O)C
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.147g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.369g/mol
Monoisotopic Mass:
318.147g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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