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115913-32-1 | DiMethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate
CAS No: 115913-32-1 Catalog No: AG000H3K MDL No:MFCD23106317
Product Description
Catalog Number:
AG000H3K
Chemical Name:
DiMethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate
CAS Number:
115913-32-1
Molecular Formula:
C9H12O4
Molecular Weight:
184.1892
MDL Number:
MFCD23106317
IUPAC Name:
dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate
InChI:
InChI=1S/C9H12O4/c1-12-6(10)8-3-9(4-8,5-8)7(11)13-2/h3-5H2,1-2H3
InChI Key:
TWMHLEILGHXLSY-UHFFFAOYSA-N
SMILES:
COC(=O)C12CC(C1)(C2)C(=O)OC
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.074g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
184.191g/mol
Monoisotopic Mass:
184.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
| Title | Journal |
|---|---|
| Partially bridge-fluorinated dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylates: preparation and NMR spectra. | Journal of the American Chemical Society 20010418 |
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