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

C25H34F15NO3 — CID 91745825

IUPACdecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCOC(=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/C25H34F15NO3/c1-5-6-7-8-9-10-11-12-13-44-17(42)16(14-15(2)3)41(4)18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h15-16H,5-14H2,1-4H3
InChIKeyPWYQKMJHMNQSCP-UHFFFAOYSA-N
MW681.52 g/mol
LogP8.92
Rot. Bonds19

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

decyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (PubChem CID 91745825) has the molecular formula C25H34F15NO3 and a molecular weight of 681.52 g/mol. Its IUPAC name is decyl 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 Namedecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
PubChem CID91745825
Molecular FormulaC25H34F15NO3
Molecular Weight681.52 g/mol
Exact Mass681.23
IUPAC Namedecyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate
SMILESCCCCCCCCCCOC(=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/C25H34F15NO3/c1-5-6-7-8-9-10-11-12-13-44-17(42)16(14-15(2)3)41(4)18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h15-16H,5-14H2,1-4H3
InChIKeyPWYQKMJHMNQSCP-UHFFFAOYSA-N
XLogP8.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.52
LogP ≤ 58.92
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 decyl 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 decyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate (CID 91745825) is decyl 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 decyl 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 decyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate is CCCCCCCCCCOC(=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 decyl 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 PWYQKMJHMNQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F15NO3/c1-5-6-7-8-9-10-11-12-13-44-17(42)16(14-15(2)3)41(4)18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h15-16H,5-14H2,1-4H3.
What are the key properties of decyl 4-methyl-2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]pentanoate?
decyl 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 681.52 g/mol, XLogP of 8.92, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 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 91745825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).