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125500-76-7 | Pentanoic acid, 2-(methoxymethylene)-3-oxo-, methyl ester
CAS No: 125500-76-7 Catalog No: AG000NRB MDL No:
Product Description
Catalog Number:
AG000NRB
Chemical Name:
Pentanoic acid, 2-(methoxymethylene)-3-oxo-, methyl ester
CAS Number:
125500-76-7
Molecular Formula:
C8H12O4
Molecular Weight:
172.1785
IUPAC Name:
methyl 2-(methoxymethylidene)-3-oxopentanoate
InChI:
InChI=1S/C8H12O4/c1-4-7(9)6(5-11-2)8(10)12-3/h5H,4H2,1-3H3
InChI Key:
AUNZMVTVNQSEAD-UHFFFAOYSA-N
SMILES:
COC=C(C(=O)OC)C(=O)CC
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.074g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.18g/mol
Monoisotopic Mass:
172.074g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.7
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