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111955-05-6 | 1,2-Cyclohexanedicarboxylic acid, 1-methyl ester, (1R,2S)-rel-
CAS No: 111955-05-6 Catalog No: AG002UQF MDL No:MFCD18374521
Product Description
Catalog Number:
AG002UQF
Chemical Name:
1,2-Cyclohexanedicarboxylic acid, 1-methyl ester, (1R,2S)-rel-
CAS Number:
111955-05-6
Molecular Formula:
C9H13O4-
Molecular Weight:
185.1971
MDL Number:
MFCD18374521
IUPAC Name:
(1R,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid
InChI:
InChI=1S/C9H14O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChI Key:
BOVPVRGRPPYECC-RQJHMYQMSA-N
SMILES:
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
186.089g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
186.207g/mol
Monoisotopic Mass:
186.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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