1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol

C18H18F12O2 — CID 156526172

IUPAC1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol
SMILESOC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(O)CC=CCC2)CC=CCC1
InChIInChI=1S/C18H18F12O2/c19-13(20,11(31)7-3-1-4-8-11)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)12(32)9-5-2-6-10-12/h1-3,5,31-32H,4,6-10H2
InChIKeyOYKKZVBZELTMPM-UHFFFAOYSA-N
MW494.32 g/mol
LogP5.74
Rot. Bonds7

About 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol

1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol (PubChem CID 156526172) has the molecular formula C18H18F12O2 and a molecular weight of 494.32 g/mol. Its IUPAC name is 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol
PubChem CID156526172
Molecular FormulaC18H18F12O2
Molecular Weight494.32 g/mol
Exact Mass494.11
IUPAC Name1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol
SMILESOC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(O)CC=CCC2)CC=CCC1
InChIInChI=1S/C18H18F12O2/c19-13(20,11(31)7-3-1-4-8-11)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)12(32)9-5-2-6-10-12/h1-3,5,31-32H,4,6-10H2
InChIKeyOYKKZVBZELTMPM-UHFFFAOYSA-N
XLogP5.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.32
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol?
The IUPAC name of 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol (CID 156526172) is 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol.
What is the SMILES notation for 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol?
The canonical SMILES for 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol is OC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(O)CC=CCC2)CC=CCC1.
What is the InChIKey of 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol?
The InChIKey is OYKKZVBZELTMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F12O2/c19-13(20,11(31)7-3-1-4-8-11)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)12(32)9-5-2-6-10-12/h1-3,5,31-32H,4,6-10H2.
What are the key properties of 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol?
1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol has a molecular weight of 494.32 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 156526172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).