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

C17H20F12O2 — CID 634111

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate
SMILESCCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1CCCCC1
InChIInChI=1S/C17H20F12O2/c1-2-10(9-6-4-3-5-7-9)11(30)31-8-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18)19/h9-10,12H,2-8H2,1H3
InChIKeyZSAUBAFWITZKQP-UHFFFAOYSA-N
MW484.32 g/mol
LogP6.58
Rot. Bonds10

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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate (PubChem CID 634111) has the molecular formula C17H20F12O2 and a molecular weight of 484.32 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate
PubChem CID634111
Molecular FormulaC17H20F12O2
Molecular Weight484.32 g/mol
Exact Mass484.13
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate
SMILESCCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1CCCCC1
InChIInChI=1S/C17H20F12O2/c1-2-10(9-6-4-3-5-7-9)11(30)31-8-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18)19/h9-10,12H,2-8H2,1H3
InChIKeyZSAUBAFWITZKQP-UHFFFAOYSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 56.58
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-cyclohexylbutanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate (CID 634111) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate is CCC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1CCCCC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate?
The InChIKey is ZSAUBAFWITZKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F12O2/c1-2-10(9-6-4-3-5-7-9)11(30)31-8-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18)19/h9-10,12H,2-8H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-cyclohexylbutanoate has a molecular weight of 484.32 g/mol, XLogP of 6.58, 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 2-cyclohexylbutanoate is sourced from PubChem (CID 634111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).