undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C18H28F7NO3 — CID 91739907

IUPACundecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F7NO3/c1-2-3-4-5-6-7-8-9-10-13-29-14(27)11-12-26-15(28)16(19,20)17(21,22)18(23,24)25/h2-13H2,1H3,(H,26,28)
InChIKeyPBPQESVEGHCUJW-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.40
Rot. Bonds15

About undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91739907) has the molecular formula C18H28F7NO3 and a molecular weight of 439.41 g/mol. Its IUPAC name is undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Nameundecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91739907
Molecular FormulaC18H28F7NO3
Molecular Weight439.41 g/mol
Exact Mass439.20
IUPAC Nameundecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F7NO3/c1-2-3-4-5-6-7-8-9-10-13-29-14(27)11-12-26-15(28)16(19,20)17(21,22)18(23,24)25/h2-13H2,1H3,(H,26,28)
InChIKeyPBPQESVEGHCUJW-UHFFFAOYSA-N
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.40
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-pentafluoropropionyl-, octadecyl ester
CID 91735383
6-Amino-1-hexanol, N,O-bis(heptafluorobutyryl)-
CID 91736164

Frequently Asked Questions

What is the IUPAC name of undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91739907) is undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is PBPQESVEGHCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F7NO3/c1-2-3-4-5-6-7-8-9-10-13-29-14(27)11-12-26-15(28)16(19,20)17(21,22)18(23,24)25/h2-13H2,1H3,(H,26,28).
What are the key properties of undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 439.41 g/mol, XLogP of 5.40, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91739907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).