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Dodecanedioic Acid

CAT: 0127-OR1013071-02Size: 2.5 KgDry Ice: NoHazardous: No
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CAT#:0127-OR1013071-02Size:2.5 Kg
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CAS Number
693-23-2
MDL Number
MFCD00002735
Purity
99%
Smiles
OC(=O)CCCCCCCCCCC(O)=O

Chemical Information

Dodecanedioic Acid

Dodecanedioic acid is an alpha,-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor and a human metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a dodecanedioate(2-). It derives from a hydride of a dodecane.

CAS Number693-23-2
PubChem CID12736
IUPAC Namedodecanedioic acid
Molecular FormulaC12H22O4
Molecular Weight230.30
XLogP3.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count16
Formal Charge0
Complexity179
SMILES
C(CCCCCC(=O)O)CCCCC(=O)O
InChI
InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKey
TVIDDXQYHWJXFK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dodecanedioic Acid
CAS: 693-23-2
CID: 12736
Formula: C12H22O4
MW: 230.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.30
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass230.15180918
Monoisotopic Mass230.15180918
Topological Polar Surface Area74.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity179
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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