[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate

C28H42F6O6 — CID 158798358

IUPAC[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C1)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C28H42F6O6/c1-17(2)19(35)40-26-11-18-9-24(13-26,20(3,4)38-15-22(7,36)27(29,30)31)12-25(10-18,14-26)21(5,6)39-16-23(8,37)28(32,33)34/h18,36-37H,1,9-16H2,2-8H3
InChIKeyRUPYOENSEBONER-UHFFFAOYSA-N
MW588.63 g/mol
LogP6.03
Rot. Bonds10

About [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate

[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 158798358) has the molecular formula C28H42F6O6 and a molecular weight of 588.63 g/mol. Its IUPAC name is [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID158798358
Molecular FormulaC28H42F6O6
Molecular Weight588.63 g/mol
Exact Mass588.29
IUPAC Name[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C1)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C28H42F6O6/c1-17(2)19(35)40-26-11-18-9-24(13-26,20(3,4)38-15-22(7,36)27(29,30)31)12-25(10-18,14-26)21(5,6)39-16-23(8,37)28(32,33)34/h18,36-37H,1,9-16H2,2-8H3
InChIKeyRUPYOENSEBONER-UHFFFAOYSA-N
XLogP6.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948
[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 159783207
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[2-[[3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129118933
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118956
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118471
[4-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cycloheptyl] 2-methylprop-2-enoate
CID 129118474

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate (CID 158798358) is [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C1)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C3)C2.
What is the InChIKey of [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is RUPYOENSEBONER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F6O6/c1-17(2)19(35)40-26-11-18-9-24(13-26,20(3,4)38-15-22(7,36)27(29,30)31)12-25(10-18,14-26)21(5,6)39-16-23(8,37)28(32,33)34/h18,36-37H,1,9-16H2,2-8H3.
What are the key properties of [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate?
[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 588.63 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158798358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).