Etretinate

C₂₃H₃₀O₃CAS 54350-48-0354.49 g/mol

Open in Covalent MOL file

Alkene Ester Ether

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7
Double bonds: E, E, E, EE/Z, in SMILES order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation40% of notifiers
H335 May cause respiratory irritation60% of notifiers
H341 Suspected of causing genetic defects20% of notifiers
H360 May damage fertility or the unborn child80% of notifiers
H360D May damage the unborn child20% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

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-(4-Methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one54757-47-053 % similar [5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadien-1-yl]triphenylphosphonium bromide54757-44-746 % similar 4-Methoxy-2,3,6-trimethylbenzaldehyde54344-92-240 % similar Ethyl ferulate4046-02-037 % similar Ethyl methoxycinnamate24393-56-435 % similar Hydroxypinacolone retinoate893412-73-234 % similar Retinyl retinoate15498-86-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook