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76745-20-5 | Hexanoic acid, 5-(benzoyloxy)-6-oxo-, methyl ester, (S)-
CAS No: 76745-20-5 Catalog No: AG005II7 MDL No:
Product Description
Catalog Number:
AG005II7
Chemical Name:
Hexanoic acid, 5-(benzoyloxy)-6-oxo-, methyl ester, (S)-
CAS Number:
76745-20-5
Molecular Formula:
C14H16O5
Molecular Weight:
264.2738
IUPAC Name:
[(2S)-6-methoxy-1,6-dioxohexan-2-yl] benzoate
InChI:
InChI=1S/C14H16O5/c1-18-13(16)9-5-8-12(10-15)19-14(17)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3/t12-/m0/s1
InChI Key:
KTLZBZAZFHLSIC-LBPRGKRZSA-N
SMILES:
COC(=O)CCC[C@H](OC(=O)c1ccccc1)C=O
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
264.1g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
264.277g/mol
Monoisotopic Mass:
264.1g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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