chempirical

Alc-0315

C48H95NO5CAS 2036272-55-4766.29 g/mol

Open in Covalent MOL file
OONOOOH
AlcoholEsterTertiary amine

Properties

Molecular formula
C48H95NO5
Molar mass
766.29 g/mol
Exact mass
765.7210 Da
logP
13.94Crippen estimate
Polar surface area
76.1 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
44

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
2036272-55-4
SMILES
CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCCO
InChIKey
QGWBEETXHOVFQS-UHFFFAOYSA-N
InChI
InChI=1S/C48H95NO5/c1-5-9-13-17-19-27-37-45(35-25-15-11-7-3)47(51)53-43-33-23-21-29-39-49(41-31-32-42-50)40-30-22-24-34-44-54-48(52)46(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h45-46,50H,5-44H2,1-4H3

Weigh it out

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

Work with Alc-0315

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

Hexyl isobutyrate2349-07-748 % similar Stearyldiethanolamine10213-78-246 % similar Lauryldiethanolamine1541-67-946 % similar Hexyl 2-methylbutanoate10032-15-245 % similar Ethyl cyclohexanecarboxylate3289-28-944 % similar 2,2'-Ethylenedioxydiethyl bis(2-ethylhexanoate)94-28-044 % similar Dibutyl tartrate87-92-342 % similar Dodecylsuccinic anhydride2561-85-542 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook