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828447-78-5 | 1,2-Cyclohexanedicarboxylic acid, mono(1-methylethyl) ester, (1S,2R)-
CAS No: 828447-78-5 Catalog No: AG0055OK MDL No:
Product Description
Catalog Number:
AG0055OK
Chemical Name:
1,2-Cyclohexanedicarboxylic acid, mono(1-methylethyl) ester, (1S,2R)-
CAS Number:
828447-78-5
Molecular Formula:
C11H17O4-
Molecular Weight:
213.2503
IUPAC Name:
(1R,2S)-2-propan-2-yloxycarbonylcyclohexane-1-carboxylate
InChI:
InChI=1S/C11H18O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h7-9H,3-6H2,1-2H3,(H,12,13)/p-1/t8-,9+/m1/s1
InChI Key:
FGUDXPCDXVOUPE-BDAKNGLRSA-M
SMILES:
CC(OC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
213.113g/mol
Formal Charge:
-1
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.253g/mol
Monoisotopic Mass:
213.113g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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