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

C23H30F15NO3 — CID 91745823

IUPACoctyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCOC(=O)C(CC(C)C)N(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/C23H30F15NO3/c1-5-6-7-8-9-10-11-42-15(40)14(12-13(2)3)39(4)16(41)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h13-14H,5-12H2,1-4H3
InChIKeyFUCMPCDIIDPJOS-UHFFFAOYSA-N
MW653.47 g/mol
LogP8.14
Rot. Bonds17

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

octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (PubChem CID 91745823) has the molecular formula C23H30F15NO3 and a molecular weight of 653.47 g/mol. Its IUPAC name is octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate.

Molecular Properties

Compound Nameoctyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
PubChem CID91745823
Molecular FormulaC23H30F15NO3
Molecular Weight653.47 g/mol
Exact Mass653.20
IUPAC Nameoctyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCOC(=O)C(CC(C)C)N(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/C23H30F15NO3/c1-5-6-7-8-9-10-11-42-15(40)14(12-13(2)3)39(4)16(41)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h13-14H,5-12H2,1-4H3
InChIKeyFUCMPCDIIDPJOS-UHFFFAOYSA-N
XLogP8.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.47
LogP ≤ 58.14
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 octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
The IUPAC name of octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (CID 91745823) is octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate.
What is the SMILES notation for octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
The canonical SMILES for octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate is CCCCCCCCOC(=O)C(CC(C)C)N(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 octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
The InChIKey is FUCMPCDIIDPJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F15NO3/c1-5-6-7-8-9-10-11-42-15(40)14(12-13(2)3)39(4)16(41)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h13-14H,5-12H2,1-4H3.
What are the key properties of octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate has a molecular weight of 653.47 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate is sourced from PubChem (CID 91745823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).