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116091-65-7 | 2-Propenal, 3-[5-hydroxy-3-oxo-2-(2-penten-1-yl)cyclopentyl]-
CAS No: 116091-65-7 Catalog No: AG000BMC MDL No:
Product Description
Catalog Number:
AG000BMC
Chemical Name:
2-Propenal, 3-[5-hydroxy-3-oxo-2-(2-penten-1-yl)cyclopentyl]-
CAS Number:
116091-65-7
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
3-(5-hydroxy-3-oxo-2-pent-2-enylcyclopentyl)prop-2-enal
InChI:
InChI=1S/C13H18O3/c1-2-3-4-6-10-11(7-5-8-14)13(16)9-12(10)15/h3-5,7-8,10-11,13,16H,2,6,9H2,1H3
InChI Key:
JZFOHBIEYVTCLD-UHFFFAOYSA-N
SMILES:
CCC=CCC1C(=O)CC(C1C=CC=O)O
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
2
XLogP3:
1.3
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