chempirical

Rhodasolv RPDE NA

C21H36O12CAS 95481-62-2480.51 g/mol

Open in Covalent MOL file
OOOOOOOOOOOO
Ester

Properties

Molecular formula
C21H36O12
Molar mass
480.51 g/mol
Exact mass
480.2207 Da
logP
1.51Crippen estimate
Polar surface area
157.8 Ų
H-bond donors / acceptors
0 / 12
Rotatable bonds
12

Identifiers

CAS number
95481-62-2
SMILES
COC(=O)CCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCCCC(=O)OC
InChIKey
QYMFNZIUDRQRSA-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4.C7H12O4.C6H10O4/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2/h3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Hexanedioic acid, 1,6-dimethyl ester, mixt. with 1,4-dimethyl butanedioate and 1,5-dimethyl pentanedioate
  • Hexanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl pentanedioate
  • Butanedioic acid, dimethyl ester, mixt. contg.
  • Pentanedioic acid, dimethyl ester, mixt. contg.
  • HDBE

Work with Rhodasolv RPDE NA

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl adipate627-93-094 % similar Dimethyl sebacate106-79-689 % similar 1,12-Dimethyl dodecanedioate1731-79-989 % similar Dimethyl pimelate1732-08-789 % similar Dimethyl suberate1732-09-889 % similar Dimethyl azelate1732-10-189 % similar Dimethyl glutarate1119-40-089 % similar Dimethyl succinate106-65-083 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook