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

C18H28F7NO3 — CID 91740784

IUPACoctyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F7NO3/c1-4-5-6-7-8-9-10-29-14(27)13(11-12(2)3)26-15(28)16(19,20)17(21,22)18(23,24)25/h12-13H,4-11H2,1-3H3,(H,26,28)
InChIKeyMGMOOJPVOJQGMU-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.25
Rot. Bonds13

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

octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 91740784) has the molecular formula C18H28F7NO3 and a molecular weight of 439.41 g/mol. Its IUPAC name is octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameoctyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID91740784
Molecular FormulaC18H28F7NO3
Molecular Weight439.41 g/mol
Exact Mass439.20
IUPAC Nameoctyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F7NO3/c1-4-5-6-7-8-9-10-29-14(27)13(11-12(2)3)26-15(28)16(19,20)17(21,22)18(23,24)25/h12-13H,4-11H2,1-3H3,(H,26,28)
InChIKeyMGMOOJPVOJQGMU-UHFFFAOYSA-N
XLogP5.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.25
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 octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 91740784) is octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is MGMOOJPVOJQGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F7NO3/c1-4-5-6-7-8-9-10-29-14(27)13(11-12(2)3)26-15(28)16(19,20)17(21,22)18(23,24)25/h12-13H,4-11H2,1-3H3,(H,26,28).
What are the key properties of octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 439.41 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 91740784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).