[2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate

C22H30F4O4 — CID 58079109

IUPAC[2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(=O)OCCC(F)(F)CC(C)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30F4O4/c1-13(2)19(28)30-22(16-7-14-6-15(9-16)10-17(22)8-14)11-18(27)29-5-4-21(25,26)12-20(3,23)24/h14-17H,1,4-12H2,2-3H3
InChIKeyYIJAMYVHLXNNHT-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.30
Rot. Bonds9

About [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate

[2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate (PubChem CID 58079109) has the molecular formula C22H30F4O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate
PubChem CID58079109
Molecular FormulaC22H30F4O4
Molecular Weight434.47 g/mol
Exact Mass434.21
IUPAC Name[2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(=O)OCCC(F)(F)CC(C)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30F4O4/c1-13(2)19(28)30-22(16-7-14-6-15(9-16)10-17(22)8-14)11-18(27)29-5-4-21(25,26)12-20(3,23)24/h14-17H,1,4-12H2,2-3H3
InChIKeyYIJAMYVHLXNNHT-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate (CID 58079109) is [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC(=O)OCCC(F)(F)CC(C)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate?
The InChIKey is YIJAMYVHLXNNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4O4/c1-13(2)19(28)30-22(16-7-14-6-15(9-16)10-17(22)8-14)11-18(27)29-5-4-21(25,26)12-20(3,23)24/h14-17H,1,4-12H2,2-3H3.
What are the key properties of [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate?
[2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate has a molecular weight of 434.47 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58079109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).