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Poly[ (R) -3-hydroxybutyric acid]

CAT: 0024-sc-255438Size: 10 gDry Ice: NoHazardous: No
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CAT#:0024-sc-255438Size:10 g
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CAS Number
29435-48-1

Chemical Information

[4-Oxo-4-(4-oxobutan-2-yloxy)butan-2-yl] 3-hydroxybutanoate
CAS Number29435-48-1
PubChem CID71311208
IUPAC Name[4-oxo-4-(4-oxobutan-2-yloxy)butan-2-yl] 3-hydroxybutanoate
Molecular FormulaC12H20O6
Molecular Weight260.28
XLogP-0.1
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count18
Formal Charge0
Complexity288
SMILES
CC(CC=O)OC(=O)CC(C)OC(=O)CC(C)O
InChI
InChI=1S/C12H20O6/c1-8(14)6-11(15)18-10(3)7-12(16)17-9(2)4-5-13/h5,8-10,14H,4,6-7H2,1-3H3
InChIKey
QLACRIKFZRFWRU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [4-Oxo-4-(4-oxobutan-2-yloxy)butan-2-yl] 3-hydroxybutanoate
CAS: 29435-48-1
CID: 71311208
Formula: C12H20O6
MW: 260.28
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight260.28
XLogP3-0.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass260.12598835
Monoisotopic Mass260.12598835
Topological Polar Surface Area89.9 Ų
Heavy Atom Count18
Formal Charge0
Complexity288
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes