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89590-29-4 | 2-Butenedioic acid, 2-cyclohexyl-, dimethyl ester, (Z)-
CAS No: 89590-29-4 Catalog No: AG003XK2 MDL No:
Product Description
Catalog Number:
AG003XK2
Chemical Name:
2-Butenedioic acid, 2-cyclohexyl-, dimethyl ester, (Z)-
CAS Number:
89590-29-4
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
IUPAC Name:
dimethyl 2-cyclohexylbut-2-enedioate
InChI:
InChI=1S/C12H18O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChI Key:
MPJSDTDKKNHENY-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C\C(=O)OC)/C1CCCCC1
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.8
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