2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate

C16H18F12O2 — CID 566186

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H18F12O2/c17-11(18)13(21,22)15(25,26)16(27,28)14(23,24)12(19,20)8-30-10(29)7-6-9-4-2-1-3-5-9/h9,11H,1-8H2
InChIKeyGUWSIZHWTDVFPA-UHFFFAOYSA-N
MW470.29 g/mol
LogP6.33
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate (PubChem CID 566186) has the molecular formula C16H18F12O2 and a molecular weight of 470.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate
PubChem CID566186
Molecular FormulaC16H18F12O2
Molecular Weight470.29 g/mol
Exact Mass470.11
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H18F12O2/c17-11(18)13(21,22)15(25,26)16(27,28)14(23,24)12(19,20)8-30-10(29)7-6-9-4-2-1-3-5-9/h9,11H,1-8H2
InChIKeyGUWSIZHWTDVFPA-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 56.33
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-dodecafluoroheptyl 3-cyclohexylpropanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate (CID 566186) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate?
The InChIKey is GUWSIZHWTDVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F12O2/c17-11(18)13(21,22)15(25,26)16(27,28)14(23,24)12(19,20)8-30-10(29)7-6-9-4-2-1-3-5-9/h9,11H,1-8H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-cyclohexylpropanoate has a molecular weight of 470.29 g/mol, XLogP of 6.33, 10 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-dodecafluoroheptyl 3-cyclohexylpropanoate is sourced from PubChem (CID 566186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).