chempirical

Etretinate

C23H30O3CAS 54350-48-0354.49 g/mol

Open in Covalent MOL file
OOO
AlkeneEsterEther

Properties

Molecular formula
C23H30O3
Molar mass
354.49 g/mol
Exact mass
354.2195 Da
Melting point
104–105 °C
logP
5.65Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
7
Double bonds
E, E, E, EE/Z, in SMILES order

Identifiers

CAS number
54350-48-0
SMILES
CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey
HQMNCQVAMBCHCO-DJRRULDNSA-N
InChI
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+

Weigh it out

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

Names and synonyms

8 names
  • 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (2E,4E,6E,8E)-
  • 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all-E)-
  • Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate
  • Ro 10-9359
  • Tigason
  • Ethyl etrinoate
  • Tigasone
  • Tegison

Work with Etretinate

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

Acitretin55079-83-969 % similar 4-Methoxy-2,3,6-trimethylbenzaldehyde54344-92-240 % similar Ethyl ferulate4046-02-037 % similar Ethyl (E)-4-methoxycinnamate24393-56-435 % similar Ethyl 2-methoxy-6-methylbenzoate6520-83-832 % similar Ethyl 3,3-dimethylacrylate638-10-832 % similar Ethyl 3-(4-methylphenyl)-2-propenoate20511-20-032 % similar (E)-Ethyl 4,4-dimethoxybut-2-enoate114736-25-332 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook