4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate

C16H16F15NO3 — CID 91692112

IUPAC4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate
SMILESCC(C)CCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F15NO3/c1-7(2)4-3-5-35-8(33)6-32-9(34)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h7H,3-6H2,1-2H3,(H,32,34)
InChIKeyBSJLHNXVWGIHTJ-UHFFFAOYSA-N
MW555.28 g/mol
LogP5.46
Rot. Bonds12

About 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate

4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate (PubChem CID 91692112) has the molecular formula C16H16F15NO3 and a molecular weight of 555.28 g/mol. Its IUPAC name is 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate.

Molecular Properties

Compound Name4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate
PubChem CID91692112
Molecular FormulaC16H16F15NO3
Molecular Weight555.28 g/mol
Exact Mass555.09
IUPAC Name4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate
SMILESCC(C)CCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F15NO3/c1-7(2)4-3-5-35-8(33)6-32-9(34)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h7H,3-6H2,1-2H3,(H,32,34)
InChIKeyBSJLHNXVWGIHTJ-UHFFFAOYSA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.28
LogP ≤ 55.46
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 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate?
The IUPAC name of 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate (CID 91692112) is 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate.
What is the SMILES notation for 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate?
The canonical SMILES for 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate is CC(C)CCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate?
The InChIKey is BSJLHNXVWGIHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F15NO3/c1-7(2)4-3-5-35-8(33)6-32-9(34)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h7H,3-6H2,1-2H3,(H,32,34).
What are the key properties of 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate?
4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate has a molecular weight of 555.28 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate is sourced from PubChem (CID 91692112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).