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

C15H16F12O2 — CID 536774

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H16F12O2/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)7-29-9(28)6-8-4-2-1-3-5-8/h8,10H,1-7H2
InChIKeySZGYTKZAHKHUPF-UHFFFAOYSA-N
MW456.27 g/mol
LogP5.94
Rot. Bonds9

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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate (PubChem CID 536774) has the molecular formula C15H16F12O2 and a molecular weight of 456.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate
PubChem CID536774
Molecular FormulaC15H16F12O2
Molecular Weight456.27 g/mol
Exact Mass456.10
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H16F12O2/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)7-29-9(28)6-8-4-2-1-3-5-8/h8,10H,1-7H2
InChIKeySZGYTKZAHKHUPF-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.27
LogP ≤ 55.94
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 2-cyclohexylacetate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate (CID 536774) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate is O=C(CC1CCCCC1)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 2-cyclohexylacetate?
The InChIKey is SZGYTKZAHKHUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F12O2/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)7-29-9(28)6-8-4-2-1-3-5-8/h8,10H,1-7H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylacetate has a molecular weight of 456.27 g/mol, XLogP of 5.94, 9 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 2-cyclohexylacetate is sourced from PubChem (CID 536774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).