[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate

C18H25F3O3 — CID 118360929

IUPAC[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C1C2CC3CC(C2)CC1C3)C(C)(O)C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-9(2)16(22)24-15(17(3,23)18(19,20)21)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-15,23H,1,4-8H2,2-3H3
InChIKeyGCKDOMCZXZIQGN-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.86
Rot. Bonds4

About [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate

[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 118360929) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID118360929
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C1C2CC3CC(C2)CC1C3)C(C)(O)C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-9(2)16(22)24-15(17(3,23)18(19,20)21)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-15,23H,1,4-8H2,2-3H3
InChIKeyGCKDOMCZXZIQGN-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 19602202
2-adamantyl 2-methylprop-2-enoate
CID 12039948
[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118690
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 126536532
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 11199384
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
CID 58445805
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3,3,3-trifluoro-2-hydroxy-1-(5-methyl-7-tricyclo[5.2.1.03,9]decanyl)-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 118101278
[2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate
CID 129118863

Frequently Asked Questions

What is the IUPAC name of [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate (CID 118360929) is [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C1C2CC3CC(C2)CC1C3)C(C)(O)C(F)(F)F.
What is the InChIKey of [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is GCKDOMCZXZIQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-9(2)16(22)24-15(17(3,23)18(19,20)21)14-12-5-10-4-11(7-12)8-13(14)6-10/h10-15,23H,1,4-8H2,2-3H3.
What are the key properties of [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 346.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118360929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).