2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate

C18H19F15N2O4 — CID 91745335

IUPAC2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
SMILESCC(C)COC(=O)CN(C)C(=O)CN(C)C(=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/C18H19F15N2O4/c1-8(2)7-39-10(37)6-34(3)9(36)5-35(4)11(38)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h8H,5-7H2,1-4H3
InChIKeyHBFYFMSNSHOGJY-UHFFFAOYSA-N
MW612.33 g/mol
LogP4.48
Rot. Bonds12

About 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate

2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate (PubChem CID 91745335) has the molecular formula C18H19F15N2O4 and a molecular weight of 612.33 g/mol. Its IUPAC name is 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
PubChem CID91745335
Molecular FormulaC18H19F15N2O4
Molecular Weight612.33 g/mol
Exact Mass612.11
IUPAC Name2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
SMILESCC(C)COC(=O)CN(C)C(=O)CN(C)C(=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/C18H19F15N2O4/c1-8(2)7-39-10(37)6-34(3)9(36)5-35(4)11(38)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h8H,5-7H2,1-4H3
InChIKeyHBFYFMSNSHOGJY-UHFFFAOYSA-N
XLogP4.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate (CID 91745335) is 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate is CC(C)COC(=O)CN(C)C(=O)CN(C)C(=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 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
The InChIKey is HBFYFMSNSHOGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F15N2O4/c1-8(2)7-39-10(37)6-34(3)9(36)5-35(4)11(38)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h8H,5-7H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate has a molecular weight of 612.33 g/mol, XLogP of 4.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 91745335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).