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

C20H18F20O2 — CID 18649910

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 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)C(F)(F)C(F)F)CC1
InChIInChI=1S/C20H18F20O2/c1-2-8-3-5-9(6-4-8)10(41)42-7-12(23,24)14(27,28)16(31,32)18(35,36)20(39,40)19(37,38)17(33,34)15(29,30)13(25,26)11(21)22/h8-9,11H,2-7H2,1H3
InChIKeyYIKUOPDIEUVKAI-UHFFFAOYSA-N
MW670.32 g/mol
LogP8.73
Rot. Bonds13

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-ethylcyclohexane-1-carboxylate (PubChem CID 18649910) has the molecular formula C20H18F20O2 and a molecular weight of 670.32 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-ethylcyclohexane-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-ethylcyclohexane-1-carboxylate
PubChem CID18649910
Molecular FormulaC20H18F20O2
Molecular Weight670.32 g/mol
Exact Mass670.10
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 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)C(F)(F)C(F)F)CC1
InChIInChI=1S/C20H18F20O2/c1-2-8-3-5-9(6-4-8)10(41)42-7-12(23,24)14(27,28)16(31,32)18(35,36)20(39,40)19(37,38)17(33,34)15(29,30)13(25,26)11(21)22/h8-9,11H,2-7H2,1H3
InChIKeyYIKUOPDIEUVKAI-UHFFFAOYSA-N
XLogP8.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.32
LogP ≤ 58.73
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-ethylcyclohexane-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-ethylcyclohexane-1-carboxylate (CID 18649910) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-ethylcyclohexane-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-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)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-ethylcyclohexane-1-carboxylate?
The InChIKey is YIKUOPDIEUVKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F20O2/c1-2-8-3-5-9(6-4-8)10(41)42-7-12(23,24)14(27,28)16(31,32)18(35,36)20(39,40)19(37,38)17(33,34)15(29,30)13(25,26)11(21)22/h8-9,11H,2-7H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-ethylcyclohexane-1-carboxylate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl 4-ethylcyclohexane-1-carboxylate has a molecular weight of 670.32 g/mol, XLogP of 8.73, 13 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-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 18649910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).