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

C18H25F3O3 — CID 58226167

IUPAC[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C12CC3CC(CC(C3)C1)C2)C(C)(O)C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-10(2)14(22)24-15(16(3,23)18(19,20)21)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13,15,23H,1,4-9H2,2-3H3
InChIKeyABAZZSVOURURMF-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.00
Rot. Bonds4

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

[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 58226167) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID58226167
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C12CC3CC(CC(C3)C1)C2)C(C)(O)C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-10(2)14(22)24-15(16(3,23)18(19,20)21)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13,15,23H,1,4-9H2,2-3H3
InChIKeyABAZZSVOURURMF-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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

[6-(1-Adamantyl)-5,5-difluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl 2-methylprop-2-enoate
CID 57676672
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 57760630
[2-(1-Adamantyl)-1,1,1-trifluoropropan-2-yl] 2-methylprop-2-enoate
CID 57824167
[1-(1-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate
CID 57824215
[1-(2-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate
CID 57824226
[1-(1-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 58226087
(1-Cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 58226243
[1-(2-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 58283369
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 58332621
2-(1-Adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823572
[1-(2-Adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
CID 58995480
[1-(1-Adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
CID 59021294

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate (CID 58226167) is [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C12CC3CC(CC(C3)C1)C2)C(C)(O)C(F)(F)F.
What is the InChIKey of [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is ABAZZSVOURURMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-10(2)14(22)24-15(16(3,23)18(19,20)21)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13,15,23H,1,4-9H2,2-3H3.
What are the key properties of [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 346.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58226167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).