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1459-96-7 | Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, 1,4-dimethyl ester
CAS No: 1459-96-7 Catalog No: AG001DI5 MDL No:MFCD01312167
Product Description
Catalog Number:
AG001DI5
Chemical Name:
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, 1,4-dimethyl ester
CAS Number:
1459-96-7
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
MDL Number:
MFCD01312167
IUPAC Name:
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate
InChI:
InChI=1S/C12H18O4/c1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2/h3-8H2,1-2H3
InChI Key:
HDOVTVDGSLEUSK-UHFFFAOYSA-N
SMILES:
COC(=O)C12CCC(CC1)(CC2)C(=O)OC
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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