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116836-72-7 | 2-Oxepanone, 5-methyl-, (5S)-
CAS No: 116836-72-7 Catalog No: AG000D9Y MDL No:
Product Description
Catalog Number:
AG000D9Y
Chemical Name:
2-Oxepanone, 5-methyl-, (5S)-
CAS Number:
116836-72-7
Molecular Formula:
C7H12O2
Molecular Weight:
128.1690
IUPAC Name:
(5S)-5-methyloxepan-2-one
InChI:
InChI=1S/C7H12O2/c1-6-2-3-7(8)9-5-4-6/h6H,2-5H2,1H3/t6-/m0/s1
InChI Key:
VNXMFQWTDCWMDQ-LURJTMIESA-N
SMILES:
C[C@@H]1CCOC(=O)CC1
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
128.084g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
128.171g/mol
Monoisotopic Mass:
128.084g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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