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1,5-Dimethyl 2-acetylpentanedioate

CAT: 0926-REA98101-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-REA98101-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116981-01-2
MDL Number
MFCD00025870
Smiles
CC (=O) C (CCC (=O) OC) C (=O) OC
Molecular Formula
C9H14O5
Molecular Weight
202.2 g/mol
Controlled
No

Chemical Information

1,5-Dimethyl 2-acetylpentanedioate
CAS Number116981-01-2
PubChem CID356818
IUPAC Namedimethyl 2-acetylpentanedioate
Molecular FormulaC9H14O5
Molecular Weight202.20
XLogP0.2
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count14
Formal Charge0
Complexity233
SMILES
CC(=O)C(CCC(=O)OC)C(=O)OC
InChI
InChI=1S/C9H14O5/c1-6(10)7(9(12)14-3)4-5-8(11)13-2/h7H,4-5H2,1-3H3
InChIKey
NAGJUTYGIQTFNJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,5-Dimethyl 2-acetylpentanedioate
CAS: 116981-01-2
CID: 356818
Formula: C9H14O5
MW: 202.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.20
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass202.08412354
Monoisotopic Mass202.08412354
Topological Polar Surface Area69.7 Ų
Heavy Atom Count14
Formal Charge0
Complexity233
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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