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

C24H42F5NO3 — CID 91735383

IUPACoctadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H42F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-21(31)18-19-30-22(32)23(25,26)24(27,28)29/h2-20H2,1H3,(H,30,32)
InChIKeyXTGJXGBMVYSVER-UHFFFAOYSA-N
MW487.59 g/mol
LogP7.49
Rot. Bonds21

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

octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735383) has the molecular formula C24H42F5NO3 and a molecular weight of 487.59 g/mol. Its IUPAC name is octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Nameoctadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735383
Molecular FormulaC24H42F5NO3
Molecular Weight487.59 g/mol
Exact Mass487.31
IUPAC Nameoctadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H42F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-21(31)18-19-30-22(32)23(25,26)24(27,28)29/h2-20H2,1H3,(H,30,32)
InChIKeyXTGJXGBMVYSVER-UHFFFAOYSA-N
XLogP7.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 57.49
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-, dodecyl ester
CID 91735328
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-heptafluorobutyryl-, hexyl ester
CID 91739902
beta-Alanine, n-heptafluorobutyryl-, heptyl ester
CID 91739905

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735383) is octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is XTGJXGBMVYSVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-21(31)18-19-30-22(32)23(25,26)24(27,28)29/h2-20H2,1H3,(H,30,32).
What are the key properties of octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 487.59 g/mol, XLogP of 7.49, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).