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123290-35-7 | Propanoic acid, 2,2-dimethyl-, (3-oxo-1-cyclohexen-1-yl)methyl ester
CAS No: 123290-35-7 Catalog No: AG000KAB MDL No:
Product Description
Catalog Number:
AG000KAB
Chemical Name:
Propanoic acid, 2,2-dimethyl-, (3-oxo-1-cyclohexen-1-yl)methyl ester
CAS Number:
123290-35-7
Molecular Formula:
C12H18O3
Molecular Weight:
210.2695
IUPAC Name:
(3-oxocyclohexen-1-yl)methyl 2,2-dimethylpropanoate
InChI:
InChI=1S/C12H18O3/c1-12(2,3)11(14)15-8-9-5-4-6-10(13)7-9/h7H,4-6,8H2,1-3H3
InChI Key:
HVRKOUIKBJKVOG-UHFFFAOYSA-N
SMILES:
O=C(C(C)(C)C)OCC1=CC(=O)CCC1
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.126g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
210.273g/mol
Monoisotopic Mass:
210.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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