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

C19H20F16O2 — CID 18649956

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(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/C19H20F16O2/c1-2-3-9-4-6-10(7-5-9)11(36)37-8-13(22,23)15(26,27)17(30,31)19(34,35)18(32,33)16(28,29)14(24,25)12(20)21/h9-10,12H,2-8H2,1H3
InChIKeyPHDLWLYPOAXQRN-UHFFFAOYSA-N
MW584.34 g/mol
LogP7.85
Rot. Bonds12

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-1-carboxylate (PubChem CID 18649956) has the molecular formula C19H20F16O2 and a molecular weight of 584.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-1-carboxylate
PubChem CID18649956
Molecular FormulaC19H20F16O2
Molecular Weight584.34 g/mol
Exact Mass584.12
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(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/C19H20F16O2/c1-2-3-9-4-6-10(7-5-9)11(36)37-8-13(22,23)15(26,27)17(30,31)19(34,35)18(32,33)16(28,29)14(24,25)12(20)21/h9-10,12H,2-8H2,1H3
InChIKeyPHDLWLYPOAXQRN-UHFFFAOYSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.34
LogP ≤ 57.85
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-propylcyclohexane-1-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-1-carboxylate (CID 18649956) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-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-propylcyclohexane-1-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-1-carboxylate is CCCC1CCC(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-propylcyclohexane-1-carboxylate?
The InChIKey is PHDLWLYPOAXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F16O2/c1-2-3-9-4-6-10(7-5-9)11(36)37-8-13(22,23)15(26,27)17(30,31)19(34,35)18(32,33)16(28,29)14(24,25)12(20)21/h9-10,12H,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 4-propylcyclohexane-1-carboxylate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-propylcyclohexane-1-carboxylate has a molecular weight of 584.34 g/mol, XLogP of 7.85, 12 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-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 18649956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).