2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate

C21H20F20O2 — CID 18649911

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 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)C(F)(F)C(F)F)CC1
InChIInChI=1S/C21H20F20O2/c1-2-3-9-4-6-10(7-5-9)11(42)43-8-13(24,25)15(28,29)17(32,33)19(36,37)21(40,41)20(38,39)18(34,35)16(30,31)14(26,27)12(22)23/h9-10,12H,2-8H2,1H3
InChIKeyYOCQSPGCJYHLCE-UHFFFAOYSA-N
MW684.35 g/mol
LogP9.12
Rot. Bonds14

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate (PubChem CID 18649911) has the molecular formula C21H20F20O2 and a molecular weight of 684.35 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate
PubChem CID18649911
Molecular FormulaC21H20F20O2
Molecular Weight684.35 g/mol
Exact Mass684.11
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 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)C(F)(F)C(F)F)CC1
InChIInChI=1S/C21H20F20O2/c1-2-3-9-4-6-10(7-5-9)11(42)43-8-13(24,25)15(28,29)17(32,33)19(36,37)21(40,41)20(38,39)18(34,35)16(30,31)14(26,27)12(22)23/h9-10,12H,2-8H2,1H3
InChIKeyYOCQSPGCJYHLCE-UHFFFAOYSA-N
XLogP9.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.35
LogP ≤ 59.12
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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate (CID 18649911) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 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)C(F)(F)C(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate?
The InChIKey is YOCQSPGCJYHLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F20O2/c1-2-3-9-4-6-10(7-5-9)11(42)43-8-13(24,25)15(28,29)17(32,33)19(36,37)21(40,41)20(38,39)18(34,35)16(30,31)14(26,27)12(22)23/h9-10,12H,2-8H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate has a molecular weight of 684.35 g/mol, XLogP of 9.12, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 18649911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).