N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide

C18H18F17NO — CID 21020724

IUPACN-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide
SMILESC=C(C)C(=O)N(CCC)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H18F17NO/c1-4-7-36(10(37)9(2)3)8-5-6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2,4-8H2,1,3H3
InChIKeyQHYUFJKJWGKXME-UHFFFAOYSA-N
MW587.31 g/mol
LogP7.59
Rot. Bonds13

About N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide

N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide (PubChem CID 21020724) has the molecular formula C18H18F17NO and a molecular weight of 587.31 g/mol. Its IUPAC name is N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide.

Molecular Properties

Compound NameN-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide
PubChem CID21020724
Molecular FormulaC18H18F17NO
Molecular Weight587.31 g/mol
Exact Mass587.11
IUPAC NameN-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide
SMILESC=C(C)C(=O)N(CCC)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H18F17NO/c1-4-7-36(10(37)9(2)3)8-5-6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2,4-8H2,1,3H3
InChIKeyQHYUFJKJWGKXME-UHFFFAOYSA-N
XLogP7.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.31
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide?
The IUPAC name of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide (CID 21020724) is N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide.
What is the SMILES notation for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide?
The canonical SMILES for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide is C=C(C)C(=O)N(CCC)CCCC(F)(F)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 N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide?
The InChIKey is QHYUFJKJWGKXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F17NO/c1-4-7-36(10(37)9(2)3)8-5-6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2,4-8H2,1,3H3.
What are the key properties of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide?
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide has a molecular weight of 587.31 g/mol, XLogP of 7.59, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide is sourced from PubChem (CID 21020724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).