CAS 1830-54-2|Dimethyl acetone-1,3-dicarboxylate|1,5-dimethyl 3-oxopentanedioate|1,5-dimethyl 3-oxopentanedioate|Dimethyl-3-oxoglutarate|Dimethyl 3-oxopentane-1,5-dioate|Dimethyl acetone-1,3-dicarbo...

General Information

Structure

Molecular Formula

C₇H₁₀O₅

Molecular Mass

174.1513

Exact Mass

174.05282342

Charge

InChI

InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3

InChIKey

RNJOKCPFLQMDEC-UHFFFAOYSA-N

Canonic Smiles

COC(=O)CC(=O)CC(=O)OC

Isomeric Smiles

C(C(=O)CC(=O)OC)C(=O)OC

Calculated Properties

JChem

Acid pKa

9.98486

H Acceptors

H Donor

LogD (pH = 5.5)

0.41584393

LogD (pH = 7.4)

0.41473073

Log P

0.18252482

Molar Refractivity

38.4212

Polarizability

15.412765

Polar Surface Area

69.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

Dimethyl acetone-1,3-dicarboxylateDimethyl-3-oxoglutarateDimethyl 3-oxopentane-1,5-dioateDimethyl acetone-1,3-dicarboxylateACETONEDICARBOXYLIC ACID, DIMETHYLESTERdimethyl 3-oxopentanedioateDimethyl-1,3-acetonedicarboxylateDimethyl-3-oxoglutarate3-氧代戊二酸二甲酯1,3-丙酮二羧酸二甲酯Acetone-1,3-dicarboxylic acid dimethyl esterDimethyl 3-oxoglutarateDimethyl acetone-1,3-dicarboxylate丙酮二羧酸二甲酯

IUPAC name

1,5-dimethyl 3-oxopentanedioate

IUPAC Traditional name

1,5-dimethyl 3-oxopentanedioate

Names and Identifiers

Registration numbers

MDL Number

PubChem CID

PubChem SID

CAS Number

EC Number

Beilstein Number

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05212340

MP Biomedicals Rare Chemical collection

Sigma Aldrich

690856

Packaging
1 kg in poly bottle
25 kg in comp drum

D138002

Packaging
25, 100 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• See also: J. Chem. Soc., Perkin 1, 1425 (1997). Use of cyclic ɑ-diketones leads to propellanes: Can. J. Chem., 189 (1978).

• Reacts with ɑ-diketones in aqueous buffer to give bicyclic diketones (Weiss-Cook condensation): Tetrahedron Lett., 4885 (1968); Org. Synth. Coll., 7, 50 (1990):

• The Na salt (NaH/THF) reacts with alkynals: J. Org. Chem., 62, 5688 (1997), or ynones: Synth. Commun., 28, 1525 (1998), under mild conditions to give 4-substituted dimethyl 2-hydroxyisophthalates via a Michael addition - aldol cyclization process; see 3-Butyn-2-one, L05527 for scheme.

• See also Diethyl acetone-1,3-dicarboxylate, A10933.

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

1,5-dimethyl 3-oxopentanedioate

IUPAC Traditional name

1,5-dimethyl 3-oxopentanedioate

Registration numbers

MDL Number

PubChem CID

PubChem SID

CAS Number

EC Number

Beilstein Number

Molecule Details

MP Biomedicals Rare Chemical collection

Sigma Aldrich

690856

Packaging
1 kg in poly bottle
25 kg in comp drum

D138002

Packaging
25, 100 g in glass bottle

References

PubChem Literature

From Data Sources

• See also: J. Chem. Soc., Perkin 1, 1425 (1997). Use of cyclic ɑ-diketones leads to propellanes: Can. J. Chem., 189 (1978).

• Reacts with ɑ-diketones in aqueous buffer to give bicyclic diketones (Weiss-Cook condensation): Tetrahedron Lett., 4885 (1968); Org. Synth. Coll., 7, 50 (1990):

• See also Diethyl acetone-1,3-dicarboxylate, A10933.

Bioactivity

PubChem BioAssay

Properties

Molecule

ID:69503