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114454-40-9 | Octanoic acid, 3,5-dihydroxy-6-methyl-
CAS No: 114454-40-9 Catalog No: AG000EFE MDL No:
Product Description
Catalog Number:
AG000EFE
Chemical Name:
Octanoic acid, 3,5-dihydroxy-6-methyl-
CAS Number:
114454-40-9
Molecular Formula:
C9H18O4
Molecular Weight:
190.2368
IUPAC Name:
3,5-dihydroxy-6-methyloctanoic acid
InChI:
InChI=1S/C9H18O4/c1-3-6(2)8(11)4-7(10)5-9(12)13/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)
InChI Key:
LCTWRVPUGRLZPH-UHFFFAOYSA-N
SMILES:
CCC(C(CC(CC(=O)O)O)O)C
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.121g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
190.239g/mol
Monoisotopic Mass:
190.121g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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