[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate

C18H23F3O4 — CID 58975620

IUPAC[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C18H23F3O4/c1-3-17(13-5-11-4-12(7-13)8-14(17)6-11)25-15(22)9-24-16(23)10(2)18(19,20)21/h11-14H,2-9H2,1H3
InChIKeyPZSAFONWQJUSGZ-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.80
Rot. Bonds5

About [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58975620) has the molecular formula C18H23F3O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58975620
Molecular FormulaC18H23F3O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C18H23F3O4/c1-3-17(13-5-11-4-12(7-13)8-14(17)6-11)25-15(22)9-24-16(23)10(2)18(19,20)21/h11-14H,2-9H2,1H3
InChIKeyPZSAFONWQJUSGZ-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.80
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-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate (CID 58975620) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is PZSAFONWQJUSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4/c1-3-17(13-5-11-4-12(7-13)8-14(17)6-11)25-15(22)9-24-16(23)10(2)18(19,20)21/h11-14H,2-9H2,1H3.
What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 360.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58975620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).