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

C17H28F5NO3 — CID 91735327

IUPACundecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H28F5NO3/c1-2-3-4-5-6-7-8-9-10-13-26-14(24)11-12-23-15(25)16(18,19)17(20,21)22/h2-13H2,1H3,(H,23,25)
InChIKeyZSEBBVAQLWHJMQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.76
Rot. Bonds14

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

undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735327) has the molecular formula C17H28F5NO3 and a molecular weight of 389.41 g/mol. Its IUPAC name is undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Nameundecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735327
Molecular FormulaC17H28F5NO3
Molecular Weight389.41 g/mol
Exact Mass389.20
IUPAC Nameundecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H28F5NO3/c1-2-3-4-5-6-7-8-9-10-13-26-14(24)11-12-23-15(25)16(18,19)17(20,21)22/h2-13H2,1H3,(H,23,25)
InChIKeyZSEBBVAQLWHJMQ-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735327) is undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is ZSEBBVAQLWHJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F5NO3/c1-2-3-4-5-6-7-8-9-10-13-26-14(24)11-12-23-15(25)16(18,19)17(20,21)22/h2-13H2,1H3,(H,23,25).
What are the key properties of undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 389.41 g/mol, XLogP of 4.76, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).