[6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate

C32H41F3O6 — CID 90369637

IUPAC[6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC2CCCC(COC(=O)C34CC5CC(CC(C5)C3)C4)O2)cc1
InChIInChI=1S/C32H41F3O6/c1-20(2)28(36)41-30(3,11-12-32(33,34)35)24-7-9-25(10-8-24)39-27-6-4-5-26(40-27)19-38-29(37)31-16-21-13-22(17-31)15-23(14-21)18-31/h7-10,21-23,26-27H,1,4-6,11-19H2,2-3H3
InChIKeyRRTKNWYFPSDDEC-UHFFFAOYSA-N
MW578.67 g/mol
LogP7.40
Rot. Bonds10

About [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate

[6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate (PubChem CID 90369637) has the molecular formula C32H41F3O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate
PubChem CID90369637
Molecular FormulaC32H41F3O6
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name[6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC2CCCC(COC(=O)C34CC5CC(CC(C5)C3)C4)O2)cc1
InChIInChI=1S/C32H41F3O6/c1-20(2)28(36)41-30(3,11-12-32(33,34)35)24-7-9-25(10-8-24)39-27-6-4-5-26(40-27)19-38-29(37)31-16-21-13-22(17-31)15-23(14-21)18-31/h7-10,21-23,26-27H,1,4-6,11-19H2,2-3H3
InChIKeyRRTKNWYFPSDDEC-UHFFFAOYSA-N
XLogP7.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
CID 90369506
[2-[4-(1-cyclohexyloxyethoxy)phenyl]-5,5,5-trifluoropentan-2-yl] 2-methylprop-2-enoate
CID 90369646
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
(6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
CID 140651079
2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate
CID 90367466
[5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate
CID 140917261
[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
CID 915609
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 122501787

Frequently Asked Questions

What is the IUPAC name of [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate (CID 90369637) is [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate is C=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC2CCCC(COC(=O)C34CC5CC(CC(C5)C3)C4)O2)cc1.
What is the InChIKey of [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate?
The InChIKey is RRTKNWYFPSDDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3O6/c1-20(2)28(36)41-30(3,11-12-32(33,34)35)24-7-9-25(10-8-24)39-27-6-4-5-26(40-27)19-38-29(37)31-16-21-13-22(17-31)15-23(14-21)18-31/h7-10,21-23,26-27H,1,4-6,11-19H2,2-3H3.
What are the key properties of [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate?
[6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[5,5,5-trifluoro-2-(2-methylprop-2-enoyloxy)pentan-2-yl]phenoxy]oxan-2-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 90369637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).