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

C18H20F15NO3 — CID 91745514

IUPAC4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCCN(CC(=O)OCCCC(C)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/C18H20F15NO3/c1-4-34(8-10(35)37-7-5-6-9(2)3)11(36)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h9H,4-8H2,1-3H3
InChIKeyPHSOSMLQFSNJGX-UHFFFAOYSA-N
MW583.33 g/mol
LogP6.19
Rot. Bonds13

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

4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (PubChem CID 91745514) has the molecular formula C18H20F15NO3 and a molecular weight of 583.33 g/mol. Its IUPAC name is 4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
PubChem CID91745514
Molecular FormulaC18H20F15NO3
Molecular Weight583.33 g/mol
Exact Mass583.12
IUPAC Name4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCCN(CC(=O)OCCCC(C)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/C18H20F15NO3/c1-4-34(8-10(35)37-7-5-6-9(2)3)11(36)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h9H,4-8H2,1-3H3
InChIKeyPHSOSMLQFSNJGX-UHFFFAOYSA-N
XLogP6.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.33
LogP ≤ 56.19
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'}

Analyze 4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[ethyl(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-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (CID 91745514) is 4-methylpentyl 2-[ethyl(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-[ethyl(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-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is CCN(CC(=O)OCCCC(C)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-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The InChIKey is PHSOSMLQFSNJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F15NO3/c1-4-34(8-10(35)37-7-5-6-9(2)3)11(36)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h9H,4-8H2,1-3H3.
What are the key properties of 4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate has a molecular weight of 583.33 g/mol, XLogP of 6.19, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is sourced from PubChem (CID 91745514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).