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116431-06-2 | 2-Cyclohexen-1-one, 3-hydroxy-5-(hydroxymethyl)-2-(1-oxobutyl)-
CAS No: 116431-06-2 Catalog No: AG000CGX MDL No:
Product Description
Catalog Number:
AG000CGX
Chemical Name:
2-Cyclohexen-1-one, 3-hydroxy-5-(hydroxymethyl)-2-(1-oxobutyl)-
CAS Number:
116431-06-2
Molecular Formula:
C11H16O4
Molecular Weight:
212.2423
IUPAC Name:
2-(1-hydroxybutylidene)-5-(hydroxymethyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C11H16O4/c1-2-3-8(13)11-9(14)4-7(6-12)5-10(11)15/h7,12-13H,2-6H2,1H3
InChI Key:
FSONGMOANJXDBQ-UHFFFAOYSA-N
SMILES:
CCCC(=O)C1=C(O)CC(CC1=O)CO
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.105g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
212.245g/mol
Monoisotopic Mass:
212.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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