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3-Hydroxyglutaric Acid Dimethyl Ester

CAT: 0572-TRC-H942590-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H942590-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7250-55-7
Synonyms
3-Hydroxy-pentanedioic Acid Dimethyl Ester; Dimethyl 3-hydroxyglutarate; NSC 30047
Hazard Statement
No Data Available
Smiles
COC(=O)CC(O)CC(=O)OC
Molecular Formula
C7H12O5
Molecular Weight
176.17
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Dimethyl 3-hydroxypentanedioate
CAS Number7250-55-7
PubChem CID232491
IUPAC Namedimethyl 3-hydroxypentanedioate
Molecular FormulaC7H12O5
Molecular Weight176.17
XLogP-0.7
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity147
SMILES
COC(=O)CC(CC(=O)OC)O
InChI
InChI=1S/C7H12O5/c1-11-6(9)3-5(8)4-7(10)12-2/h5,8H,3-4H2,1-2H3
InChIKey
CUPGMRSSZADEIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl 3-hydroxypentanedioate
CAS: 7250-55-7
CID: 232491
Formula: C7H12O5
MW: 176.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.17
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass176.06847348
Monoisotopic Mass176.06847348
Topological Polar Surface Area72.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity147
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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