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27678-86-0 | 2,5-Cyclohexadiene-1,4-dione, 2-[(1R)-1,5-dimethylhexyl]-3-hydroxy-5-methyl-
CAS No: 27678-86-0 Catalog No: AG002UF2 MDL No:
Product Description
Catalog Number:
AG002UF2
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2-[(1R)-1,5-dimethylhexyl]-3-hydroxy-5-methyl-
CAS Number:
27678-86-0
Molecular Formula:
C15H22O3
Molecular Weight:
250.3334
IUPAC Name:
3-hydroxy-5-methyl-2-[(2R)-6-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C15H22O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h8-10,18H,5-7H2,1-4H3/t10-/m1/s1
InChI Key:
LVIYJPUFTCELQM-SNVBAGLBSA-N
SMILES:
CC(CCC[C@H](C1=C(O)C(=O)C(=CC1=O)C)C)C
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
250.157g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.338g/mol
Monoisotopic Mass:
250.157g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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