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

C23H40F5NO3 — CID 91735382

IUPACheptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H40F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-20(30)17-18-29-21(31)22(24,25)23(26,27)28/h2-19H2,1H3,(H,29,31)
InChIKeySVPAUDRNJZGLSS-UHFFFAOYSA-N
MW473.57 g/mol
LogP7.10
Rot. Bonds20

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

heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735382) has the molecular formula C23H40F5NO3 and a molecular weight of 473.57 g/mol. Its IUPAC name is heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Nameheptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735382
Molecular FormulaC23H40F5NO3
Molecular Weight473.57 g/mol
Exact Mass473.29
IUPAC Nameheptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H40F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-20(30)17-18-29-21(31)22(24,25)23(26,27)28/h2-19H2,1H3,(H,29,31)
InChIKeySVPAUDRNJZGLSS-UHFFFAOYSA-N
XLogP7.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 57.10
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-, 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 heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735382) is heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is SVPAUDRNJZGLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-20(30)17-18-29-21(31)22(24,25)23(26,27)28/h2-19H2,1H3,(H,29,31).
What are the key properties of heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 473.57 g/mol, XLogP of 7.10, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).