CAS 3385-34-0|ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate|ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate|ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate|Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxyl...

General Information

Structure

Molecular Formula

C₁₀H₁₂O₄

Molecular Mass

196.19988

Exact Mass

196.07355886

Charge

InChI

InChI=1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3

InChIKey

FBPWNVQUVXSXKS-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1c(C)cc(=O)oc1C

Isomeric Smiles

c1(c(oc(=O)cc1C)C)C(=O)OCC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.3625457

LogD (pH = 7.4)

1.3625457

Log P

1.3625457

Molar Refractivity

51.7135

Polarizability

19.512714

Polar Surface Area

52.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate异脱氢乙酸乙酯Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylateEthyl isodehydracetate4,6-二甲基-2-氧-2H-吡喃-5-甲酸乙酯Ethyl isodehydroacetate4,6-二甲基阔马酸乙酯Isodehydroacetic acid ethyl ester

IUPAC Traditional name

ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate

IUPAC name

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

Names and Identifiers

Registration numbers

PubChem SID

24894507162107788

EC Number

222-195-3

MDL Number

MFCD00006643