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3-Hydroxyoctanoic acid

CAT: 0926-PAA29227-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-PAA29227-02Size:10 mg
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CAS Number
14292-27-4
MDL Number
MFCD00133277
Smiles
CCCCCC (CC (=O) O) O
Molecular Formula
C8H16O3
Molecular Weight
160.21 g/mol
Controlled
No

Chemical Information

3-Hydroxyoctanoic acid

3-hydroxyoctanoic acid is an 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves. It is a 3-hydroxy monocarboxylic acid, a medium-chain fatty acid and a 3-hydroxy fatty acid. It is functionally related to an octanoic acid. It is a conjugate acid of a 3-hydroxyoctanoate.

CAS Number14292-27-4
PubChem CID26613
IUPAC Name3-hydroxyoctanoic acid
Molecular FormulaC8H16O3
Molecular Weight160.21
XLogP1.4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity112
SMILES
CCCCCC(CC(=O)O)O
InChI
InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChIKey
NDPLAKGOSZHTPH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxyoctanoic acid
CAS: 14292-27-4
CID: 26613
Formula: C8H16O3
MW: 160.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.21
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass160.109944368
Monoisotopic Mass160.109944368
Topological Polar Surface Area57.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity112
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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