octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate

C21H24F15NO3 — CID 91745600

IUPACoctyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCC
InChIInChI=1S/C21H24F15NO3/c1-3-5-6-7-8-9-11-40-13(38)12(10-4-2)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/h4,12H,2-3,5-11H2,1H3,(H,37,39)
InChIKeyMHRHOQBWGDXVLW-UHFFFAOYSA-N
MW623.40 g/mol
LogP7.33
Rot. Bonds17

About octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate

octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745600) has the molecular formula C21H24F15NO3 and a molecular weight of 623.40 g/mol. Its IUPAC name is octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

Compound Nameoctyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
PubChem CID91745600
Molecular FormulaC21H24F15NO3
Molecular Weight623.40 g/mol
Exact Mass623.15
IUPAC Nameoctyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCC
InChIInChI=1S/C21H24F15NO3/c1-3-5-6-7-8-9-11-40-13(38)12(10-4-2)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/h4,12H,2-3,5-11H2,1H3,(H,37,39)
InChIKeyMHRHOQBWGDXVLW-UHFFFAOYSA-N
XLogP7.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.40
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

heptadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745612
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443
heptyl 2-(methoxycarbonylamino)pent-4-enoate
CID 91713240
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
CID 91696071
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558

Frequently Asked Questions

What is the IUPAC name of octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The IUPAC name of octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745600) is octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.
What is the SMILES notation for octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The canonical SMILES for octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is C=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The InChIKey is MHRHOQBWGDXVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F15NO3/c1-3-5-6-7-8-9-11-40-13(38)12(10-4-2)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/h4,12H,2-3,5-11H2,1H3,(H,37,39).
What are the key properties of octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate has a molecular weight of 623.40 g/mol, XLogP of 7.33, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is sourced from PubChem (CID 91745600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).