2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate

C18H18F16O2 — CID 18649955

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=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)CC1
InChIInChI=1S/C18H18F16O2/c1-2-8-3-5-9(6-4-8)10(35)36-7-12(21,22)14(25,26)16(29,30)18(33,34)17(31,32)15(27,28)13(23,24)11(19)20/h8-9,11H,2-7H2,1H3
InChIKeyHAFMDOQGUUXYIZ-UHFFFAOYSA-N
MW570.31 g/mol
LogP7.46
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate (PubChem CID 18649955) has the molecular formula C18H18F16O2 and a molecular weight of 570.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate
PubChem CID18649955
Molecular FormulaC18H18F16O2
Molecular Weight570.31 g/mol
Exact Mass570.11
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=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)CC1
InChIInChI=1S/C18H18F16O2/c1-2-8-3-5-9(6-4-8)10(35)36-7-12(21,22)14(25,26)16(29,30)18(33,34)17(31,32)15(27,28)13(23,24)11(19)20/h8-9,11H,2-7H2,1H3
InChIKeyHAFMDOQGUUXYIZ-UHFFFAOYSA-N
XLogP7.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.31
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate (CID 18649955) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=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)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate?
The InChIKey is HAFMDOQGUUXYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F16O2/c1-2-8-3-5-9(6-4-8)10(35)36-7-12(21,22)14(25,26)16(29,30)18(33,34)17(31,32)15(27,28)13(23,24)11(19)20/h8-9,11H,2-7H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate has a molecular weight of 570.31 g/mol, XLogP of 7.46, 11 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 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 18649955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).