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80845-81-4 | Heptanoic acid, 3-(1-methylethyl)-6-oxo-, (R)-
CAS No: 80845-81-4 Catalog No: AG0057L5 MDL No:
Product Description
Catalog Number:
AG0057L5
Chemical Name:
Heptanoic acid, 3-(1-methylethyl)-6-oxo-, (R)-
CAS Number:
80845-81-4
Molecular Formula:
C10H18O3
Molecular Weight:
186.2481
IUPAC Name:
(3R)-6-oxo-3-propan-2-ylheptanoic acid
InChI:
InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h7,9H,4-6H2,1-3H3,(H,12,13)/t9-/m1/s1
InChI Key:
ZLKOMEDABHKFAC-SECBINFHSA-N
SMILES:
CC(=O)CC[C@@H](C(C)C)CC(=O)O
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
186.126g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
186.251g/mol
Monoisotopic Mass:
186.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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