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

C20H23F15N2O4 — CID 91745368

IUPAChexyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
SMILESCCCCCCOC(=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/C20H23F15N2O4/c1-4-5-6-7-8-41-12(39)10-36(2)11(38)9-37(3)13(40)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h4-10H2,1-3H3
InChIKeyWVCJXJLUEKEYLN-UHFFFAOYSA-N
MW640.38 g/mol
LogP5.40
Rot. Bonds15

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

hexyl 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 91745368) has the molecular formula C20H23F15N2O4 and a molecular weight of 640.38 g/mol. Its IUPAC name is hexyl 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 Namehexyl 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 CID91745368
Molecular FormulaC20H23F15N2O4
Molecular Weight640.38 g/mol
Exact Mass640.14
IUPAC Namehexyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
SMILESCCCCCCOC(=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/C20H23F15N2O4/c1-4-5-6-7-8-41-12(39)10-36(2)11(38)9-37(3)13(40)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h4-10H2,1-3H3
InChIKeyWVCJXJLUEKEYLN-UHFFFAOYSA-N
XLogP5.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.38
LogP ≤ 55.40
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'}

Analyze hexyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate with MolForge

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Related Compounds

tetradecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
CID 91737669
nonyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
CID 91737665
dodecyl 2-[[2-[methoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 6421879
pentadecyl 2-[hexanoyl(methyl)amino]acetate
CID 91692238
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
heptyl 2-[[2-[2-methoxyethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 91719245
hexyl 2-[[2-[2-methoxyethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
CID 91719271
octyl 2-[ethoxycarbonyl(methyl)amino]acetate
CID 91709596
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N,N-di(nonyl)nonanamide
CID 3387075
octadecyl 2-[methoxycarbonyl(methyl)amino]acetate
CID 91703023
1,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-hexoxyhex-1-ene
CID 175759743

Frequently Asked Questions

What is the IUPAC name of hexyl 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 hexyl 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 91745368) is hexyl 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 hexyl 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 hexyl 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 CCCCCCOC(=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 hexyl 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 WVCJXJLUEKEYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F15N2O4/c1-4-5-6-7-8-41-12(39)10-36(2)11(38)9-37(3)13(40)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h4-10H2,1-3H3.
What are the key properties of hexyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
hexyl 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 640.38 g/mol, XLogP of 5.40, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 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 91745368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).