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101713-09-1 | Pentanedioic acid, 3-(1-methylethyl)-, 1-methyl ester, (3S)-
CAS No: 101713-09-1 Catalog No: AG0005AD MDL No:
Product Description
Catalog Number:
AG0005AD
Chemical Name:
Pentanedioic acid, 3-(1-methylethyl)-, 1-methyl ester, (3S)-
CAS Number:
101713-09-1
Molecular Formula:
C9H15O4-
Molecular Weight:
187.2130
IUPAC Name:
5-methoxy-5-oxo-3-propan-2-ylpentanoate
InChI:
InChI=1S/C9H16O4/c1-6(2)7(4-8(10)11)5-9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/p-1
InChI Key:
NROHRSFUMBLWAL-UHFFFAOYSA-M
SMILES:
COC(=O)C[C@@H](C(C)C)CC(=O)[O-]
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.097g/mol
Formal Charge:
-1
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.215g/mol
Monoisotopic Mass:
187.097g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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