[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate

C21H24F6O6 — CID 137432341

IUPAC[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)OCC(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C21H24F6O6/c1-11(2)16(29)31-9-15(28)33-19-6-12-3-13(7-19)5-18(4-12,10-19)17(30)32-8-14(20(22,23)24)21(25,26)27/h12-14H,1,3-10H2,2H3
InChIKeyMZEPNJFCODNOBU-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.27
Rot. Bonds7

About [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate

[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate (PubChem CID 137432341) has the molecular formula C21H24F6O6 and a molecular weight of 486.41 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
PubChem CID137432341
Molecular FormulaC21H24F6O6
Molecular Weight486.41 g/mol
Exact Mass486.15
IUPAC Name[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)OCC(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C21H24F6O6/c1-11(2)16(29)31-9-15(28)33-19-6-12-3-13(7-19)5-18(4-12,10-19)17(30)32-8-14(20(22,23)24)21(25,26)27/h12-14H,1,3-10H2,2H3
InChIKeyMZEPNJFCODNOBU-UHFFFAOYSA-N
XLogP4.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[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
[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate
CID 163871504
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate?
The IUPAC name of [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate (CID 137432341) is [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate.
What is the SMILES notation for [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate?
The canonical SMILES for [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate is C=C(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)OCC(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate?
The InChIKey is MZEPNJFCODNOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6O6/c1-11(2)16(29)31-9-15(28)33-19-6-12-3-13(7-19)5-18(4-12,10-19)17(30)32-8-14(20(22,23)24)21(25,26)27/h12-14H,1,3-10H2,2H3.
What are the key properties of [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate?
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate has a molecular weight of 486.41 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 137432341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).