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142173-08-8 | Cyclohexanone, 4-hydroxy-4-(3-hydroxy-1-buten-1-yl)-3,3,5-trimethyl-
CAS No: 142173-08-8 Catalog No: AG001HW5 MDL No:
Product Description
Catalog Number:
AG001HW5
Chemical Name:
Cyclohexanone, 4-hydroxy-4-(3-hydroxy-1-buten-1-yl)-3,3,5-trimethyl-
CAS Number:
142173-08-8
Molecular Formula:
C13H22O3
Molecular Weight:
226.3120
IUPAC Name:
4-hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexan-1-one
InChI:
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3
InChI Key:
IHDJYDVWNNFPHR-UHFFFAOYSA-N
SMILES:
O=C1CC(C)C(C(C1)(C)C)(O)C=CC(O)C
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.157g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
226.316g/mol
Monoisotopic Mass:
226.157g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
1
XLogP3:
0.9
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