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835597-89-2 | 2-Pentenoic acid, 5-(2-formylphenyl)-, methyl ester, (2E)-
CAS No: 835597-89-2 Catalog No: AG004UP4 MDL No:
Product Description
Catalog Number:
AG004UP4
Chemical Name:
2-Pentenoic acid, 5-(2-formylphenyl)-, methyl ester, (2E)-
CAS Number:
835597-89-2
Molecular Formula:
C13H14O3
Molecular Weight:
218.2485
IUPAC Name:
methyl 5-(2-formylphenyl)pent-2-enoate
InChI:
InChI=1S/C13H14O3/c1-16-13(15)9-5-4-7-11-6-2-3-8-12(11)10-14/h2-3,5-6,8-10H,4,7H2,1H3
InChI Key:
PWQQQQIQIBOLBX-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/CCc1ccccc1C=O
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.094g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.252g/mol
Monoisotopic Mass:
218.094g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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