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113704-94-2

113704-94-2 | 2-Pentenoic acid, 5-(2-oxocyclohexyl)-, methyl ester, (Z)- (9CI)

CAS No: 113704-94-2 Catalog No: AG0009EF MDL No:

Product Description

Catalog Number:
AG0009EF
Chemical Name:
2-Pentenoic acid, 5-(2-oxocyclohexyl)-, methyl ester, (Z)- (9CI)
CAS Number:
113704-94-2
Molecular Formula:
C12H18O3
Molecular Weight:
210.2695
IUPAC Name:
methyl 5-(2-oxocyclohexyl)pent-2-enoate
InChI:
InChI=1S/C12H18O3/c1-15-12(14)9-5-3-7-10-6-2-4-8-11(10)13/h5,9-10H,2-4,6-8H2,1H3
InChI Key:
FGUOUYUAAAKNPS-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C\CCC1CCCCC1=O

Properties

Complexity:
256  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.126g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
210.273g/mol
Monoisotopic Mass:
210.126g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
1  
XLogP3:
1.9  

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