3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C17H19F9O4 — CID 137432370

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H19F9O4/c1-9(2)12(27)30-11-5-3-10(4-6-11)13(28)29-8-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h10-11H,1,3-8H2,2H3
InChIKeyISMHGUADLRTARS-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.07
Rot. Bonds8

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 137432370) has the molecular formula C17H19F9O4 and a molecular weight of 458.32 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID137432370
Molecular FormulaC17H19F9O4
Molecular Weight458.32 g/mol
Exact Mass458.11
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H19F9O4/c1-9(2)12(27)30-11-5-3-10(4-6-11)13(28)29-8-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h10-11H,1,3-8H2,2H3
InChIKeyISMHGUADLRTARS-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 137432370) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1CCC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is ISMHGUADLRTARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F9O4/c1-9(2)12(27)30-11-5-3-10(4-6-11)13(28)29-8-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h10-11H,1,3-8H2,2H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 458.32 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 137432370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).