6,7-Dodecanedione

6,7-Dodecanedione
Compound Structure:
Synonyms: Dodecane-6,7-dione;6,7-DODECANEDIONE;13757-90-9;CHEMBL1812856;SCHEMBL3293052;SCHEMBL10347796;DTXSID40160238;BDBM50350321
Compound ID: NMPC-460
PubChem ID:

26257
Molecular Formula: C12H22O2
Canonical SMILES: CCCCCC(=O)C(=O)CCCCC
InChIKey: HGPCKXFCLDLIFH-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

198.30 g/mol

XLogP3-AA

3.4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

9

Exact Mass

198.161979940 g/mol

Monoisotopic Mass

198.161979940 g/mol

Topological Polar Surface Area

34.1Ų

Heavy Atom Count

14

Formal Charge

0

Complexity

153

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

                                                         
Source Species: Pteris togoensis
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