heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate

C16H16F16O2 — CID 14195203

IUPACheptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate
SMILESCCCCCCCOC(=O)C(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/C16H16F16O2/c1-2-3-4-5-6-7-34-9(33)8(17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h8H,2-7H2,1H3
InChIKeyZNCXYBGBPWPSON-UHFFFAOYSA-N
MW544.27 g/mol
LogP7.21
Rot. Bonds13

About heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate

heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate (PubChem CID 14195203) has the molecular formula C16H16F16O2 and a molecular weight of 544.27 g/mol. Its IUPAC name is heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate.

Molecular Properties

Compound Nameheptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate
PubChem CID14195203
Molecular FormulaC16H16F16O2
Molecular Weight544.27 g/mol
Exact Mass544.09
IUPAC Nameheptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate
SMILESCCCCCCCOC(=O)C(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/C16H16F16O2/c1-2-3-4-5-6-7-34-9(33)8(17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h8H,2-7H2,1H3
InChIKeyZNCXYBGBPWPSON-UHFFFAOYSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.27
LogP ≤ 57.21
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'}

Analyze heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate with MolForge

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Related Compounds

octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate
CID 18920732
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
hexyl 2,3,3-trifluoro-2-hydroxypropanoate
CID 54537102
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
heptadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745612
octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745600
ditridecyl oxalate
CID 18377796
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
CID 91739983
butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
CID 175017243

Frequently Asked Questions

What is the IUPAC name of heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate?
The IUPAC name of heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate (CID 14195203) is heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate.
What is the SMILES notation for heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate?
The canonical SMILES for heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate is CCCCCCCOC(=O)C(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 heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate?
The InChIKey is ZNCXYBGBPWPSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F16O2/c1-2-3-4-5-6-7-34-9(33)8(17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h8H,2-7H2,1H3.
What are the key properties of heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate?
heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate has a molecular weight of 544.27 g/mol, XLogP of 7.21, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate is sourced from PubChem (CID 14195203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).