chempirical

Brassylic acid

C13H24O4CAS 505-52-2244.33 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C13H24O4
Molar mass
244.33 g/mol
Exact mass
244.1675 Da
Melting point
111 °C
Boiling point
215–217 °C (at 2 Torr)
logP
3.45Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
12

Identifiers

CAS number
505-52-2
SMILES
O=C(O)CCCCCCCCCCCC(=O)O
InChIKey
DXNCZXXFRKPEPY-UHFFFAOYSA-N
InChI
InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)

Weigh it out

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

Names and synonyms

6 names
  • Tridecanedioic acid
  • 1,13-Tridecanedioic acid
  • 1,11-Undecanedicarboxylic acid
  • α,ω-Tridecanedioic acid
  • NSC 9498
  • ω-Carboxylauric acid

Work with Brassylic acid

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

Pimelic acid111-16-0100 % similar Sebacic acid111-20-6100 % similar Pentadecanedioic acid1460-18-0100 % similar Heptadecanedioic acid2424-90-0100 % similar Eicosanedioic acid2424-92-2100 % similar Suberic acid505-48-6100 % similar Thapsic acid505-54-4100 % similar Dodecanedioic acid693-23-2100 % similar

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

Same formula

1,3-Diethyl 2,2-dipropylpropanedioate6065-63-0 Diethyl azelate624-17-9

Elsewhere

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