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

C25H42F7NO3 — CID 91740737

IUPACpentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H42F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36-21(34)20(18-19(2)3)33-22(35)23(26,27)24(28,29)25(30,31)32/h19-20H,4-18H2,1-3H3,(H,33,35)
InChIKeyFTZGSMJLUWPIKL-UHFFFAOYSA-N
MW537.60 g/mol
LogP7.98
Rot. Bonds20

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

pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 91740737) has the molecular formula C25H42F7NO3 and a molecular weight of 537.60 g/mol. Its IUPAC name is pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namepentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID91740737
Molecular FormulaC25H42F7NO3
Molecular Weight537.60 g/mol
Exact Mass537.31
IUPAC Namepentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H42F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36-21(34)20(18-19(2)3)33-22(35)23(26,27)24(28,29)25(30,31)32/h19-20H,4-18H2,1-3H3,(H,33,35)
InChIKeyFTZGSMJLUWPIKL-UHFFFAOYSA-N
XLogP7.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 57.98
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 pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 91740737) is pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is FTZGSMJLUWPIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36-21(34)20(18-19(2)3)33-22(35)23(26,27)24(28,29)25(30,31)32/h19-20H,4-18H2,1-3H3,(H,33,35).
What are the key properties of pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 537.60 g/mol, XLogP of 7.98, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 91740737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).