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

C21H34F7NO3 — CID 91740735

IUPACundecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H34F7NO3/c1-4-5-6-7-8-9-10-11-12-13-32-17(30)16(14-15(2)3)29-18(31)19(22,23)20(24,25)21(26,27)28/h15-16H,4-14H2,1-3H3,(H,29,31)
InChIKeyCGPDZNOLOSCKOY-UHFFFAOYSA-N
MW481.49 g/mol
LogP6.42
Rot. Bonds16

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

undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 91740735) has the molecular formula C21H34F7NO3 and a molecular weight of 481.49 g/mol. Its IUPAC name is undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameundecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID91740735
Molecular FormulaC21H34F7NO3
Molecular Weight481.49 g/mol
Exact Mass481.24
IUPAC Nameundecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H34F7NO3/c1-4-5-6-7-8-9-10-11-12-13-32-17(30)16(14-15(2)3)29-18(31)19(22,23)20(24,25)21(26,27)28/h15-16H,4-14H2,1-3H3,(H,29,31)
InChIKeyCGPDZNOLOSCKOY-UHFFFAOYSA-N
XLogP6.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 56.42
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 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 91740735) is undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is CGPDZNOLOSCKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F7NO3/c1-4-5-6-7-8-9-10-11-12-13-32-17(30)16(14-15(2)3)29-18(31)19(22,23)20(24,25)21(26,27)28/h15-16H,4-14H2,1-3H3,(H,29,31).
What are the key properties of undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 481.49 g/mol, XLogP of 6.42, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 91740735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).