CAS 2049-80-1|1,3-diethyl 2-(prop-2-en-1-yl)propanedioate|1,3-diethyl 2-(prop-2-en-1-yl)propanedioate|ALLYL MALONIC ACID|Diethyl allylmalonate|二乙基烯丙基丙二酸酯|烯丙基丙二酸二乙酯|Allylmalonic ac...

General Information

Structure

Molecular Formula

C₁₀H₁₆O₄

Molecular Mass

200.23164

Exact Mass

200.10485899

Charge

InChI

InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3

InChIKey

GDWAYKGILJJNBB-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C(C(=O)OCC)CC=C

Isomeric Smiles

CCOC(=O)C(CC=C)C(=O)OCC

Calculated Properties

JChem

Acid pKa

15.679737

H Acceptors

H Donor

LogD (pH = 5.5)

1.8024224

LogD (pH = 7.4)

1.8024224

Log P

1.8024224

Molar Refractivity

51.8438

Polarizability

20.474598

Polar Surface Area

52.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1,3-diethyl 2-(prop-2-en-1-yl)propanedioate

IUPAC name

1,3-diethyl 2-(prop-2-en-1-yl)propanedioate

Synonyms

ALLYL MALONIC ACIDDiethyl allylmalonate二乙基烯丙基丙二酸酯烯丙基丙二酸二乙酯Allylmalonic acid diethyl ester1,3-diethyl 2-(prop-2-en-1-yl)propanedioate烯丙基丙二酸二乙酯

Names and Identifiers

Registration numbers

CAS Number

EC Number

Beilstein Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties

Safety Information

Download link

S: 26-36

26-36

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05225044

Alkylation at the one available acidic hydrogen, followed by removal of the allyl group with the reagent (2-propene)Ti(O-i-Pr)2, readily prepared from Ti(O-i-Pr)4 and i-PrMgCl, gives the mono-alkyl malonate. Diethyl allylmalonate can thus be regarded as a mono-protected form of diethyl malonate: J. Org. Chem., 61, 2266 (1996):

Sigma Aldrich

446114

Packaging
25 mL in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Alkylation at the one available acidic hydrogen, followed by removal of the allyl group with the reagent (²-propene)Ti(O-i-Pr)₂, readily prepared from Ti(O-i-Pr)₄ and i-PrMgCl, gives the mono-alkyl malonate. Diethyl allylmalonate can thus be regarded as a mono-protected form of diethyl malonate: J. Org. Chem., 61, 2266 (1996):