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118751-72-7 | Bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid, methyl ester
CAS No: 118751-72-7 Catalog No: AG007PR2 MDL No:
Product Description
Catalog Number:
AG007PR2
Chemical Name:
Bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid, methyl ester
CAS Number:
118751-72-7
Molecular Formula:
C10H12O2
Molecular Weight:
164.2011
IUPAC Name:
methyl bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
InChI:
InChI=1S/C10H12O2/c1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2,4,6-8H,3,5H2,1H3
InChI Key:
CYCSAKXVRBAQBM-UHFFFAOYSA-N
SMILES:
COC(=O)C1=CC2CCC1C=C2
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.084g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
164.204g/mol
Monoisotopic Mass:
164.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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