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130165-88-7 | Butanedioic acid, 2-(cyclohexylmethyl)-, 1-methyl ester, (2R)-
CAS No: 130165-88-7 Catalog No: AG000U2F MDL No:
Product Description
Catalog Number:
AG000U2F
Chemical Name:
Butanedioic acid, 2-(cyclohexylmethyl)-, 1-methyl ester, (2R)-
CAS Number:
130165-88-7
Molecular Formula:
C12H19O4-
Molecular Weight:
227.2769
IUPAC Name:
(3R)-3-(cyclohexylmethyl)-4-methoxy-4-oxobutanoic acid
InChI:
InChI=1S/C12H20O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,13,14)/t10-/m1/s1
InChI Key:
TYYNOKUMAOAVBK-SNVBAGLBSA-N
SMILES:
COC(=O)[C@@H](CC(=O)[O-])CC1CCCCC1
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
228.136g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.288g/mol
Monoisotopic Mass:
228.136g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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