dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C18H30F5NO3 — CID 91735328

IUPACdodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F5NO3/c1-2-3-4-5-6-7-8-9-10-11-14-27-15(25)12-13-24-16(26)17(19,20)18(21,22)23/h2-14H2,1H3,(H,24,26)
InChIKeyXMCBWAAOUREPSF-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.15
Rot. Bonds15

About dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735328) has the molecular formula C18H30F5NO3 and a molecular weight of 403.43 g/mol. Its IUPAC name is dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namedodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735328
Molecular FormulaC18H30F5NO3
Molecular Weight403.43 g/mol
Exact Mass403.21
IUPAC Namedodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F5NO3/c1-2-3-4-5-6-7-8-9-10-11-14-27-15(25)12-13-24-16(26)17(19,20)18(21,22)23/h2-14H2,1H3,(H,24,26)
InChIKeyXMCBWAAOUREPSF-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, heptyl ester
CID 91735320
beta-Alanine, n-pentafluoropropionyl-, nonyl ester
CID 91735325
beta-Alanine, n-pentafluoropropionyl-, decyl ester
CID 91735326
beta-Alanine, n-pentafluoropropionyl-, undecyl ester
CID 91735327
beta-Alanine, n-pentafluoropropionyl-, tetradecyl ester
CID 91735379
beta-Alanine, n-pentafluoropropionyl-, pentadecyl ester
CID 91735380
beta-Alanine, n-pentafluoropropionyl-, hexadecyl ester
CID 91735381
beta-Alanine, n-pentafluoropropionyl-, heptadecyl ester
CID 91735382
beta-Alanine, n-pentafluoropropionyl-, octadecyl ester
CID 91735383
beta-Alanine, n-heptafluorobutyryl-, hexyl ester
CID 91739902
beta-Alanine, n-heptafluorobutyryl-, heptyl ester
CID 91739905

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735328) is dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is XMCBWAAOUREPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F5NO3/c1-2-3-4-5-6-7-8-9-10-11-14-27-15(25)12-13-24-16(26)17(19,20)18(21,22)23/h2-14H2,1H3,(H,24,26).
What are the key properties of dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 403.43 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).