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827605-68-5 | 2-Heptenoic acid, 4-methyl-7-oxo-5-phenyl-, methyl ester, (2E,4R,5R)-
CAS No: 827605-68-5 Catalog No: AG005701 MDL No:
Product Description
Catalog Number:
AG005701
Chemical Name:
2-Heptenoic acid, 4-methyl-7-oxo-5-phenyl-, methyl ester, (2E,4R,5R)-
CAS Number:
827605-68-5
Molecular Formula:
C15H18O3
Molecular Weight:
246.3016
IUPAC Name:
methyl (4R,5R)-4-methyl-7-oxo-5-phenylhept-2-enoate
InChI:
InChI=1S/C15H18O3/c1-12(8-9-15(17)18-2)14(10-11-16)13-6-4-3-5-7-13/h3-9,11-12,14H,10H2,1-2H3/t12-,14-/m1/s1
InChI Key:
SVOMJHGWCAONHJ-TZMCWYRMSA-N
SMILES:
O=CC[C@@H](c1ccccc1)[C@@H](/C=C/C(=O)OC)C
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
246.126g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.306g/mol
Monoisotopic Mass:
246.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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