Basic information
- CAS
885276-27-7- Standard SMILES
CC(=O)NC(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)C(=O)O- InChIKey
VGSGTZIYXDLEPC-UHFFFAOYSA-N- Molecular formula
- C18H16F17NO5
- Average molar mass
- 649.3 g/mol
- Monoisotopic mass
- 649.0757014
Names & identifiers
- Preferred name
- 2-Acetamido-2-[5-(perfluorooct-1-yl)pent-1-yl]malonic acid
- IUPAC
- 2-acetamido-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)propanedioic acid
- English name
- (Acetamido)[5-(perfluorooct-1-yl)pent-1-yl]propane-1,3-dioic acid
- Molecular formula
- C18H16F17NO5
- Molecular weight
- 649.3
Names & synonyms
885276-27-72-Acetamido-2-[5-(perfluorooct-1-yl)pent-1-yl]malonic acidAcetamido(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)propanedioic acidDTXSID10663084(Acetamido)[5-(perfluorooct-1-yl)pent-1-yl]propane-1,3-dioic acidPropanedioic acid, 2-(acetylamino)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-
Database identifiers
- CAS
885276-27-7- PubChem CID
- 45075679
- DTXSID
DTXSID10663084
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 15
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 979
Physicochemical properties
- Boiling point
- 493.5 · 493.5±45.0 °C(Predicted)
- Density
- 1.568 · 1.568±0.06 g/cm3(Predicted)
- pka
- 2.37 · 2.37±0.10(Predicted)
Chemistry & industry
Suppliers1 total
APOLLO-NMR[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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