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

C19H21F15N2O4 — CID 91745334

IUPACpentyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
SMILESCCCCCOC(=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/C19H21F15N2O4/c1-4-5-6-7-40-11(38)9-35(2)10(37)8-36(3)12(39)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h4-9H2,1-3H3
InChIKeyBMLFGSIIQCZGGT-UHFFFAOYSA-N
MW626.36 g/mol
LogP5.01
Rot. Bonds14

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

pentyl 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 91745334) has the molecular formula C19H21F15N2O4 and a molecular weight of 626.36 g/mol. Its IUPAC name is pentyl 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 Namepentyl 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 CID91745334
Molecular FormulaC19H21F15N2O4
Molecular Weight626.36 g/mol
Exact Mass626.13
IUPAC Namepentyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
SMILESCCCCCOC(=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/C19H21F15N2O4/c1-4-5-6-7-40-11(38)9-35(2)10(37)8-36(3)12(39)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h4-9H2,1-3H3
InChIKeyBMLFGSIIQCZGGT-UHFFFAOYSA-N
XLogP5.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 pentyl 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 pentyl 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 91745334) is pentyl 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 pentyl 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 pentyl 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 CCCCCOC(=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 pentyl 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 BMLFGSIIQCZGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F15N2O4/c1-4-5-6-7-40-11(38)9-35(2)10(37)8-36(3)12(39)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h4-9H2,1-3H3.
What are the key properties of pentyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
pentyl 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 626.36 g/mol, XLogP of 5.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 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 91745334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).