4-methylpentyl 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 91745367

IUPAC4-methylpentyl 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)CCCOC(=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/c1-10(2)6-5-7-41-12(39)9-36(3)11(38)8-37(4)13(40)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h10H,5-9H2,1-4H3
InChIKeyKFPAHBQLXUXNPW-UHFFFAOYSA-N
MW640.38 g/mol
LogP5.26
Rot. Bonds14

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

4-methylpentyl 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 91745367) has the molecular formula C20H23F15N2O4 and a molecular weight of 640.38 g/mol. Its IUPAC name is 4-methylpentyl 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 Name4-methylpentyl 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 CID91745367
Molecular FormulaC20H23F15N2O4
Molecular Weight640.38 g/mol
Exact Mass640.14
IUPAC Name4-methylpentyl 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)CCCOC(=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/c1-10(2)6-5-7-41-12(39)9-36(3)11(38)8-37(4)13(40)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h10H,5-9H2,1-4H3
InChIKeyKFPAHBQLXUXNPW-UHFFFAOYSA-N
XLogP5.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.38
LogP ≤ 55.26
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 4-methylpentyl 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 4-methylpentyl 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 91745367) is 4-methylpentyl 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 4-methylpentyl 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 4-methylpentyl 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)CCCOC(=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 4-methylpentyl 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 KFPAHBQLXUXNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F15N2O4/c1-10(2)6-5-7-41-12(39)9-36(3)11(38)8-37(4)13(40)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h10H,5-9H2,1-4H3.
What are the key properties of 4-methylpentyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
4-methylpentyl 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 5.26, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 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 91745367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).