Retinyl retinoate

C40H56O2CAS 15498-86-9568.89 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C40H56O2
Molar mass
568.89 g/mol
Exact mass
568.4280 Da
logP
11.59Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
11
Double bonds
E, E, E, E, E, E, E, EE/Z, in SMILES order

Hazards

Danger
Irritant (GHS07)Health Hazard (GHS08)

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

Precautionary statements

P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number
15498-86-9
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C
InChIKey
QNCTWCFXYGJGKU-CHOOPKNISA-N
InChI
InChI=1S/C40H56O2/c1-30(21-23-36-34(5)19-13-26-39(36,7)8)15-11-17-32(3)25-28-42-38(41)29-33(4)18-12-16-31(2)22-24-37-35(6)20-14-27-40(37,9)10/h11-12,15-18,21-25,29H,13-14,19-20,26-28H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,30-15+,31-16+,32-25+,33-29+

Weigh it out

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

Work with Retinyl retinoate

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

Retinyl acetate127-47-977 % similar Hydroxypinacolone retinoate893412-73-275 % similar Retinyl palmitate79-81-268 % similar Retinoic acid302-79-465 % similar Isotretinoin4759-48-265 % similar 9-cis-Retinoic acid5300-03-865 % similar Beta-carotene7235-40-765 % similar Vitamin A11103-57-463 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Lutein127-40-2 Zeaxanthin144-68-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook