7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane

C17H17F13O3 — CID 158453930

IUPAC7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane
SMILESC=C(C)C(=O)OC1CC2CCC1O2.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14O3.C7H3F13/c1-6(2)10(11)13-9-5-7-3-4-8(9)12-7;1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h7-9H,1,3-5H2,2H3;1H3
InChIKeyHEIKZKRPXGZDSJ-UHFFFAOYSA-N
MW516.29 g/mol
LogP6.17
Rot. Bonds6

About 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane

7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane (PubChem CID 158453930) has the molecular formula C17H17F13O3 and a molecular weight of 516.29 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane
PubChem CID158453930
Molecular FormulaC17H17F13O3
Molecular Weight516.29 g/mol
Exact Mass516.10
IUPAC Name7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane
SMILESC=C(C)C(=O)OC1CC2CCC1O2.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14O3.C7H3F13/c1-6(2)10(11)13-9-5-7-3-4-8(9)12-7;1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h7-9H,1,3-5H2,2H3;1H3
InChIKeyHEIKZKRPXGZDSJ-UHFFFAOYSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.29
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane?
The IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane (CID 158453930) is 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane is C=C(C)C(=O)OC1CC2CCC1O2.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane?
The InChIKey is HEIKZKRPXGZDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C7H3F13/c1-6(2)10(11)13-9-5-7-3-4-8(9)12-7;1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h7-9H,1,3-5H2,2H3;1H3.
What are the key properties of 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane?
7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane has a molecular weight of 516.29 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroheptane is sourced from PubChem (CID 158453930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).