2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate

C17H18F16O2 — CID 19775989

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
SMILESCCCCCCCC(=O)OCC(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/C17H18F16O2/c1-2-3-4-5-6-7-9(34)35-8-11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(18)19/h10H,2-8H2,1H3
InChIKeyNSRGJZUWVCIBFR-UHFFFAOYSA-N
MW558.30 g/mol
LogP7.60
Rot. Bonds15

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate (PubChem CID 19775989) has the molecular formula C17H18F16O2 and a molecular weight of 558.30 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
PubChem CID19775989
Molecular FormulaC17H18F16O2
Molecular Weight558.30 g/mol
Exact Mass558.11
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
SMILESCCCCCCCC(=O)OCC(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/C17H18F16O2/c1-2-3-4-5-6-7-9(34)35-8-11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(18)19/h10H,2-8H2,1H3
InChIKeyNSRGJZUWVCIBFR-UHFFFAOYSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.30
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 139714173
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate
CID 139714175
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
CID 141429901
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate (CID 19775989) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate is CCCCCCCC(=O)OCC(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate?
The InChIKey is NSRGJZUWVCIBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F16O2/c1-2-3-4-5-6-7-9(34)35-8-11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)10(18)19/h10H,2-8H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate has a molecular weight of 558.30 g/mol, XLogP of 7.60, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate is sourced from PubChem (CID 19775989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).