heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate

C21H26F15NO3 — CID 91745735

IUPACheptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=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/C21H26F15NO3/c1-4-5-6-7-8-9-40-13(38)12(10-11(2)3)37-14(39)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h11-12H,4-10H2,1-3H3,(H,37,39)
InChIKeyNPRCVNOQIQHMNM-UHFFFAOYSA-N
MW625.41 g/mol
LogP7.41
Rot. Bonds16

About heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate

heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate (PubChem CID 91745735) has the molecular formula C21H26F15NO3 and a molecular weight of 625.41 g/mol. Its IUPAC name is heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate.

Molecular Properties

Compound Nameheptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate
PubChem CID91745735
Molecular FormulaC21H26F15NO3
Molecular Weight625.41 g/mol
Exact Mass625.17
IUPAC Nameheptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=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/C21H26F15NO3/c1-4-5-6-7-8-9-40-13(38)12(10-11(2)3)37-14(39)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h11-12H,4-10H2,1-3H3,(H,37,39)
InChIKeyNPRCVNOQIQHMNM-UHFFFAOYSA-N
XLogP7.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.41
LogP ≤ 57.41
H-Bond Donors ≤ 51
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 heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate?
The IUPAC name of heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate (CID 91745735) is heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate.
What is the SMILES notation for heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate?
The canonical SMILES for heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate is CCCCCCCOC(=O)C(CC(C)C)NC(=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 heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate?
The InChIKey is NPRCVNOQIQHMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F15NO3/c1-4-5-6-7-8-9-40-13(38)12(10-11(2)3)37-14(39)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h11-12H,4-10H2,1-3H3,(H,37,39).
What are the key properties of heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate?
heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate has a molecular weight of 625.41 g/mol, XLogP of 7.41, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pentanoate is sourced from PubChem (CID 91745735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).