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

C15H14F15NO3 — CID 91692111

IUPACpentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate
SMILESCCCCCOC(=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/C15H14F15NO3/c1-2-3-4-5-34-7(32)6-31-8(33)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-6H2,1H3,(H,31,33)
InChIKeyBEOCACZQBBFYPD-UHFFFAOYSA-N
MW541.25 g/mol
LogP5.21
Rot. Bonds12

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

pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate (PubChem CID 91692111) has the molecular formula C15H14F15NO3 and a molecular weight of 541.25 g/mol. Its IUPAC name is pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate.

Molecular Properties

Compound Namepentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate
PubChem CID91692111
Molecular FormulaC15H14F15NO3
Molecular Weight541.25 g/mol
Exact Mass541.07
IUPAC Namepentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate
SMILESCCCCCOC(=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/C15H14F15NO3/c1-2-3-4-5-34-7(32)6-31-8(33)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-6H2,1H3,(H,31,33)
InChIKeyBEOCACZQBBFYPD-UHFFFAOYSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.25
LogP ≤ 55.21
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'}

Analyze pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate?
The IUPAC name of pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate (CID 91692111) is pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate.
What is the SMILES notation for pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate?
The canonical SMILES for pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate is CCCCCOC(=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 pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate?
The InChIKey is BEOCACZQBBFYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F15NO3/c1-2-3-4-5-34-7(32)6-31-8(33)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-6H2,1H3,(H,31,33).
What are the key properties of pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate?
pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate has a molecular weight of 541.25 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)acetate is sourced from PubChem (CID 91692111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).