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

C17H18F15NO3 — CID 91745332

IUPAC4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCC(C)CCCOC(=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/C17H18F15NO3/c1-8(2)5-4-6-36-9(34)7-33(3)10(35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8H,4-7H2,1-3H3
InChIKeyUMWCBWZXTMRBTC-UHFFFAOYSA-N
MW569.31 g/mol
LogP5.80
Rot. Bonds12

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

4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (PubChem CID 91745332) has the molecular formula C17H18F15NO3 and a molecular weight of 569.31 g/mol. Its IUPAC name is 4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
PubChem CID91745332
Molecular FormulaC17H18F15NO3
Molecular Weight569.31 g/mol
Exact Mass569.10
IUPAC Name4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCC(C)CCCOC(=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/C17H18F15NO3/c1-8(2)5-4-6-36-9(34)7-33(3)10(35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8H,4-7H2,1-3H3
InChIKeyUMWCBWZXTMRBTC-UHFFFAOYSA-N
XLogP5.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.31
LogP ≤ 55.80
H-Bond Donors ≤ 50
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-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (CID 91745332) is 4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is CC(C)CCCOC(=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 4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The InChIKey is UMWCBWZXTMRBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F15NO3/c1-8(2)5-4-6-36-9(34)7-33(3)10(35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8H,4-7H2,1-3H3.
What are the key properties of 4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate has a molecular weight of 569.31 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is sourced from PubChem (CID 91745332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).