[3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

C20H19F11O4 — CID 87512351

IUPAC[3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H19F11O4/c1-9(2)12(32)34-14-4-10-3-11(5-14)7-15(6-10,8-14)35-13(33)16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h10-11H,1,3-8H2,2H3
InChIKeyVCMGYSSDJLEQIK-UHFFFAOYSA-N
MW532.35 g/mol
LogP5.84
Rot. Bonds7

About [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

[3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate (PubChem CID 87512351) has the molecular formula C20H19F11O4 and a molecular weight of 532.35 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
PubChem CID87512351
Molecular FormulaC20H19F11O4
Molecular Weight532.35 g/mol
Exact Mass532.11
IUPAC Name[3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H19F11O4/c1-9(2)12(32)34-14-4-10-3-11(5-14)7-15(6-10,8-14)35-13(33)16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h10-11H,1,3-8H2,2H3
InChIKeyVCMGYSSDJLEQIK-UHFFFAOYSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.35
LogP ≤ 55.84
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-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The IUPAC name of [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate (CID 87512351) is [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate is C=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The InChIKey is VCMGYSSDJLEQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F11O4/c1-9(2)12(32)34-14-4-10-3-11(5-14)7-15(6-10,8-14)35-13(33)16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h10-11H,1,3-8H2,2H3.
What are the key properties of [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
[3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate has a molecular weight of 532.35 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate is sourced from PubChem (CID 87512351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).