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

C20H32F7NO3 — CID 91740734

IUPACdecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H32F7NO3/c1-4-5-6-7-8-9-10-11-12-31-16(29)15(13-14(2)3)28-17(30)18(21,22)19(23,24)20(25,26)27/h14-15H,4-13H2,1-3H3,(H,28,30)
InChIKeyYBZAVCNLNREIEQ-UHFFFAOYSA-N
MW467.47 g/mol
LogP6.03
Rot. Bonds15

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

decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 91740734) has the molecular formula C20H32F7NO3 and a molecular weight of 467.47 g/mol. Its IUPAC name is decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namedecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID91740734
Molecular FormulaC20H32F7NO3
Molecular Weight467.47 g/mol
Exact Mass467.23
IUPAC Namedecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H32F7NO3/c1-4-5-6-7-8-9-10-11-12-31-16(29)15(13-14(2)3)28-17(30)18(21,22)19(23,24)20(25,26)27/h14-15H,4-13H2,1-3H3,(H,28,30)
InChIKeyYBZAVCNLNREIEQ-UHFFFAOYSA-N
XLogP6.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.03
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 decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 91740734) is decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is YBZAVCNLNREIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F7NO3/c1-4-5-6-7-8-9-10-11-12-31-16(29)15(13-14(2)3)28-17(30)18(21,22)19(23,24)20(25,26)27/h14-15H,4-13H2,1-3H3,(H,28,30).
What are the key properties of decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 467.47 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 91740734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).