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

C22H38F5NO3 — CID 91735381

IUPAChexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H38F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-19(29)16-17-28-20(30)21(23,24)22(25,26)27/h2-18H2,1H3,(H,28,30)
InChIKeyZKBLPPOCZRMOPK-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.71
Rot. Bonds19

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

hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735381) has the molecular formula C22H38F5NO3 and a molecular weight of 459.54 g/mol. Its IUPAC name is hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namehexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735381
Molecular FormulaC22H38F5NO3
Molecular Weight459.54 g/mol
Exact Mass459.28
IUPAC Namehexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H38F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-19(29)16-17-28-20(30)21(23,24)22(25,26)27/h2-18H2,1H3,(H,28,30)
InChIKeyZKBLPPOCZRMOPK-UHFFFAOYSA-N
XLogP6.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.71
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'}

Analyze hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-, 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 hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735381) is hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is ZKBLPPOCZRMOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-19(29)16-17-28-20(30)21(23,24)22(25,26)27/h2-18H2,1H3,(H,28,30).
What are the key properties of hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 459.54 g/mol, XLogP of 6.71, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).