(Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide

C17H17F16NO — CID 59027284

IUPAC(Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide
SMILESC/C=C(/CC)C(=O)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H17F16NO/c1-3-8(4-2)9(35)34-7-5-6-11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(18)19/h3,10H,4-7H2,1-2H3,(H,34,35)/b8-3-
InChIKeyGZMNHRIFAGDWIR-BAQGIRSFSA-N
MW555.30 g/mol
LogP6.95
Rot. Bonds13

About (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide

(Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide (PubChem CID 59027284) has the molecular formula C17H17F16NO and a molecular weight of 555.30 g/mol. Its IUPAC name is (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide
PubChem CID59027284
Molecular FormulaC17H17F16NO
Molecular Weight555.30 g/mol
Exact Mass555.11
IUPAC Name(Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide
SMILESC/C=C(/CC)C(=O)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H17F16NO/c1-3-8(4-2)9(35)34-7-5-6-11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(18)19/h3,10H,4-7H2,1-2H3,(H,34,35)/b8-3-
InChIKeyGZMNHRIFAGDWIR-BAQGIRSFSA-N
XLogP6.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.30
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorododecane
CID 163290372
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
CID 141429901
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)acetamide
CID 140506474
N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-N-methylnonan-1-amine
CID 170096057
N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methylprop-2-enamide
CID 21020737
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
CID 151340565
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
CID 150825127
1,1,2,2,3,3,4,4-octafluorodecane
CID 10613179
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate
CID 139714175
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide?
The IUPAC name of (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide (CID 59027284) is (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide.
What is the SMILES notation for (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide?
The canonical SMILES for (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide is C/C=C(/CC)C(=O)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide?
The InChIKey is GZMNHRIFAGDWIR-BAQGIRSFSA-N. The full InChI is InChI=1S/C17H17F16NO/c1-3-8(4-2)9(35)34-7-5-6-11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(18)19/h3,10H,4-7H2,1-2H3,(H,34,35)/b8-3-.
What are the key properties of (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide?
(Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide has a molecular weight of 555.30 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide is sourced from PubChem (CID 59027284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).